2-(cyclopropylmethyl)-N-(2-methoxyethyl)-7-(piperidin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 837874
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c12c(nc(nc1CCN(CC2)C1CNCCC1)CC1CC1)NCCOC
• Canonical SMILES: COCCNc1nc(CC2CC2)nc2c1CCN(CC2)C1CCCNC1
• InChI: InChI=1S/C20H33N5O/c1-26-12-9-22-20-17-6-10-25(16-3-2-8-21-14-16)11-7-18(17)23-19(24-20)13-15-4-5-15/h15-16,21H,2-14H2,1H3,(H,22,23,24)
• InChIKey: ISKSTFWHOVJTHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-N-(2-methoxyethyl)-7-(piperidin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(cyclopropylmethyl)-N-(2-methoxyethyl)-7-(piperidin-3-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(cyclopropylmethyl)-N-(2-methoxyethyl)-7-piperidin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.346182
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2780676
• LogD (pH = 7.4): -0.61403745
• Log P: 1.8678049
• 摩尔折射率: 106.8369 cm^3
• 极化性: 40.463875 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.38
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 7