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

• ChemBase编号: 767949
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(ncnc1CCN(C(=O)C1CCCC1)CC2)NCc1cnccc1
• Canonical SMILES: O=C(C1CCCC1)N1CCc2c(CC1)c(ncn2)NCc1cccnc1
• InChI: InChI=1S/C20H25N5O/c26-20(16-5-1-2-6-16)25-10-7-17-18(8-11-25)23-14-24-19(17)22-13-15-4-3-9-21-12-15/h3-4,9,12,14,16H,1-2,5-8,10-11,13H2,(H,22,23,24)
• InChIKey: GRHSGELUTMLBOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.16061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.693631
• LogD (pH = 7.4): 1.8176428
• Log P: 1.8193696
• 摩尔折射率: 102.5872 cm^3
• 极化性: 38.37107 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.15
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4