3-{[7-acetyl-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propanamide

• ChemBase编号: 758448
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(nc2c(c1NCCC(=O)N)CCN(C(=O)C)CC2)c1ccncc1
• Canonical SMILES: NC(=O)CCNc1nc(nc2c1CCN(CC2)C(=O)C)c1ccncc1
• InChI: InChI=1S/C18H22N6O2/c1-12(25)24-10-5-14-15(6-11-24)22-17(13-2-7-20-8-3-13)23-18(14)21-9-4-16(19)26/h2-3,7-8H,4-6,9-11H2,1H3,(H2,19,26)(H,21,22,23)
• InChIKey: CNPRNEDMFDOQSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-acetyl-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propanamide
• IUPAC传统名: 3-{[7-acetyl-2-(pyridin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propanamide
• 别名: N~3~-(7-acetyl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.821235
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.17366391
• LogD (pH = 7.4): -0.10379938
• Log P: -0.102834
• 摩尔折射率: 109.3907 cm^3
• 极化性: 37.326275 Å^3
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.12
• LOG S: -2.14
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 5