N-(pyridin-3-ylmethyl)-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 531885
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: C(=O)(N1CCc2c(ncnc2CC1)NCc1cnccc1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CCc2c(CC1)c(ncn2)NCc1cccnc1
• InChI: InChI=1S/C19H24N6O/c26-19(24-8-1-2-9-24)25-10-5-16-17(6-11-25)22-14-23-18(16)21-13-15-4-3-7-20-12-15/h3-4,7,12,14H,1-2,5-6,8-11,13H2,(H,21,22,23)
• InChIKey: KGWGBXNHDAPVOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(pyridin-3-ylmethyl)-7-(pyrrolidine-1-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(pyridin-3-ylmethyl)-7-(pyrrolidin-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.160593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5443047
• LogD (pH = 7.4): 0.6683134
• Log P: 0.67004013
• 摩尔折射率: 101.9971 cm^3
• 极化性: 37.67312 Å^3
• 极化表面积: 74.25 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: 1
• Log P: 1.38
• LOG S: -1.65
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3