N-[(3R,4S)-1-(1-aminocyclopropanecarbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-5-propylpyrimidin-4-amine

• ChemBase ID: 444665
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: N1(C(=O)C2(CC2)N)C[C@@H]([C@@H](Nc2ncncc2CCC)C1)C(C)C
• Canonical SMILES: CCCc1cncnc1N[C@H]1CN(C[C@@H]1C(C)C)C(=O)C1(N)CC1
• InChI: InChI=1S/C18H29N5O/c1-4-5-13-8-20-11-21-16(13)22-15-10-23(9-14(15)12(2)3)17(24)18(19)6-7-18/h8,11-12,14-15H,4-7,9-10,19H2,1-3H3,(H,20,21,22)/t14-,15+/m1/s1
• InChIKey: UGHLVRGNTBREFQ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(1-aminocyclopropanecarbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-5-propylpyrimidin-4-amine
• IUPAC Traditional name: N-[(3R,4S)-1-(1-aminocyclopropanecarbonyl)-4-isopropylpyrrolidin-3-yl]-5-propylpyrimidin-4-amine
• Synonyms: N-{(3R*,4S*)-1-[(1-aminocyclopropyl)carbonyl]-4-isopropyl-3-pyrrolidinyl}-5-propyl-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.08163
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0464448
• LogD (pH = 7.4): 0.7709302
• Log P: 1.6937637
• Molar Refractivity: 96.5064 cm^3
• Polarizability: 36.658028 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -3.21
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6