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

• ChemBase编号: 528048
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12c(ncnc1CCNCC2)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C19H26N6O/c1-5-20-6-2-15(1)18(25-9-11-26-12-10-25)13-22-19-16-3-7-21-8-4-17(16)23-14-24-19/h1-2,5-6,14,18,21H,3-4,7-13H2,(H,22,23,24)
• InChIKey: KAQZTIUBVKFQPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.364689
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.443268
• LogD (pH = 7.4): -1.7020563
• Log P: 0.4004049
• 摩尔折射率: 103.1839 cm^3
• 极化性: 38.913067 Å^3
• 极化表面积: 75.2 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: 6
• 质子供体: 2
• Log P: -0.42
• LOG S: 0.45
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5