7-(1H-pyrazole-3-carbonyl)-N-(pyridin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 737541
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(C(=O)N2CCc3c(ncnc3CC2)NCc2ncccc2)n[nH]cc1
• Canonical SMILES: O=C(c1cc[nH]n1)N1CCc2c(CC1)c(ncn2)NCc1ccccn1
• InChI: InChI=1S/C18H19N7O/c26-18(16-4-8-23-24-16)25-9-5-14-15(6-10-25)21-12-22-17(14)20-11-13-3-1-2-7-19-13/h1-4,7-8,12H,5-6,9-11H2,(H,23,24)(H,20,21,22)
• InChIKey: AVRUKPYGYMZPAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1H-pyrazole-3-carbonyl)-N-(pyridin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(1H-pyrazole-3-carbonyl)-N-(pyridin-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(1H-pyrazol-3-ylcarbonyl)-N-(pyridin-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 10.319475
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.72116107
• LogD (pH = 7.4): 0.77486515
• Log P: 0.77611667
• 摩尔折射率: 99.4497 cm^3
• 极化性: 36.11157 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.91
• LOG S: -0.98
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4