5-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-N-(2-methoxyethyl)-1-methyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 820394
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1C[C@@H]([C@H](C1)N)CCC)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)N1C[C@@H]([C@H](C1)N)CCC
• InChI: InChI=1S/C19H29N5O2/c1-4-5-14-11-24(12-15(14)20)18(25)13-6-7-17-16(10-13)22-19(23(17)2)21-8-9-26-3/h6-7,10,14-15H,4-5,8-9,11-12,20H2,1-3H3,(H,21,22)/t14-,15-/m0/s1
• InChIKey: BCZYYRWSGAAZAI-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-N-(2-methoxyethyl)-1-methyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-N-(2-methoxyethyl)-1-methyl-1,3-benzodiazol-2-amine
• Synonyms: 5-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}-N-(2-methoxyethyl)-1-methyl-1H-benzimidazol-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1352437
• LogD (pH = 7.4): -0.58704853
• Log P: 1.410904
• Molar Refractivity: 103.5824 cm^3
• Polarizability: 40.276546 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.52
• LOG S: -2.27
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 7