N-cyclopropyl-7-(pyrazin-2-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 469600
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(nc(nc2c1CCN(c1nccnc1)CC2)c1ccncc1)NC1CC1
• Canonical SMILES: c1cnc(cn1)N1CCc2c(CC1)c(NC1CC1)nc(n2)c1ccncc1
• InChI: InChI=1S/C20H21N7/c1-2-15(1)24-20-16-5-11-27(18-13-22-9-10-23-18)12-6-17(16)25-19(26-20)14-3-7-21-8-4-14/h3-4,7-10,13,15H,1-2,5-6,11-12H2,(H,24,25,26)
• InChIKey: LQAYAVZXFPWUJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.887335
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9864887
• LogD (pH = 7.4): 2.2473521
• Log P: 2.251931
• 摩尔折射率: 116.2227 cm^3
• 极化性: 39.269043 Å^3
• 极化表面积: 79.72 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: 1
• Log P: 1.34
• LOG S: -2.96
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 4