N-cyclopropyl-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 830131
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(nc(nc2c1CCNCC2)NC1CC1)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2N1CCc2c(C1)c[nH]n2)NC1CC1
• InChI: InChI=1S/C17H23N7/c1-2-12(1)20-17-21-15-4-7-18-6-3-13(15)16(22-17)24-8-5-14-11(10-24)9-19-23-14/h9,12,18H,1-8,10H2,(H,19,23)(H,20,21,22)
• InChIKey: UFBOIUNQZHKIED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: N-cyclopropyl-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: N-cyclopropyl-4-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 14.755072
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0953777
• LogD (pH = 7.4): -0.7781355
• Log P: 1.3844565
• 摩尔折射率: 96.582 cm^3
• 极化性: 34.73964 Å^3
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.22
• LOG S: -1.69
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 3