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

• ChemBase编号: 866313
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c12c(ncnc1CCN(CC1CNCCC1)CC2)NCCOC
• Canonical SMILES: COCCNc1ncnc2c1CCN(CC2)CC1CCCNC1
• InChI: InChI=1S/C17H29N5O/c1-23-10-7-19-17-15-4-8-22(9-5-16(15)20-13-21-17)12-14-3-2-6-18-11-14/h13-14,18H,2-12H2,1H3,(H,19,20,21)
• InChIKey: GBKXOWUNMWMZTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.585402
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.9377956
• LogD (pH = 7.4): -2.8197637
• Log P: 0.51568115
• 摩尔折射率: 95.1782 cm^3
• 极化性: 35.745377 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -1.39
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6