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

• ChemBase编号: 609677
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(ncnc1CCN(C(=O)C1CCC1)CC2)NCCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NCCc1ccccn1)C1CCC1
• InChI: InChI=1S/C20H25N5O/c26-20(15-4-3-5-15)25-12-8-17-18(9-13-25)23-14-24-19(17)22-11-7-16-6-1-2-10-21-16/h1-2,6,10,14-15H,3-5,7-9,11-13H2,(H,22,23,24)
• InChIKey: SHXUALOVKVFTFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.748146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3883593
• LogD (pH = 7.4): 1.6882135
• Log P: 1.6932856
• 摩尔折射率: 102.1634 cm^3
• 极化性: 38.298294 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.15
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5