N-cyclopropyl-4-[3-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase ID: 715803
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: c1(nc(nc2c1CCN(CC2)C)NC1CC1)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)c1nc(NC2CC2)nc2c1CCN(CC2)C
• InChI: InChI=1S/C18H29N5O/c1-22-8-6-15-16(7-9-22)20-18(19-14-3-4-14)21-17(15)23-10-5-13(11-23)12-24-2/h13-14H,3-12H2,1-2H3,(H,19,20,21)
• InChIKey: HCIUEFIXSNNXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-[3-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC Traditional name: N-cyclopropyl-4-[3-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• Synonyms: N-cyclopropyl-4-[3-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.063232
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0896161
• LogD (pH = 7.4): 0.89313835
• Log P: 1.6879103
• Molar Refractivity: 99.4386 cm^3
• Polarizability: 36.472836 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.54
• LOG S: -1.07
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 5