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

• ChemBase编号: 598389
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(nc2c(c1NCCOCC)CCNCC2)c1ccncc1
• Canonical SMILES: CCOCCNc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C17H23N5O/c1-2-23-12-11-20-17-14-5-9-19-10-6-15(14)21-16(22-17)13-3-7-18-8-4-13/h3-4,7-8,19H,2,5-6,9-12H2,1H3,(H,20,21,22)
• InChIKey: NHZJHNDNMJHTTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.585762
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8136389
• LogD (pH = 7.4): -0.62860566
• Log P: 1.4838045
• 摩尔折射率: 103.0107 cm^3
• 极化性: 35.117428 Å^3
• 极化表面积: 71.96 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: 1.49
• LOG S: -1.75
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6