2-(ethoxymethyl)-N-methyl-N-(2-phenoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 501426
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c2c(nc(n1)COCC)CCNCC2)N(CCOc1ccccc1)C
• Canonical SMILES: CCOCc1nc(N(CCOc2ccccc2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H28N4O2/c1-3-25-15-19-22-18-10-12-21-11-9-17(18)20(23-19)24(2)13-14-26-16-7-5-4-6-8-16/h4-8,21H,3,9-15H2,1-2H3
• InChIKey: JBGLZHZPUMOSLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2686923
• LogD (pH = 7.4): 0.9344442
• Log P: 3.008163
• 摩尔折射率: 104.5778 cm^3
• 极化性: 39.69051 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.96
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 8