2-(ethoxymethyl)-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 851656
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCCc1n(cnn1)C
• Canonical SMILES: CCOCc1nc(NCCc2nncn2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H25N7O/c1-3-24-10-14-20-13-5-8-17-7-4-12(13)16(21-14)18-9-6-15-22-19-11-23(15)2/h11,17H,3-10H2,1-2H3,(H,18,20,21)
• InChIKey: QZIALEIBDAGMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4639452
• LogD (pH = 7.4): -2.263929
• Log P: -0.18514757
• 摩尔折射率: 96.4975 cm^3
• 极化性: 34.816868 Å^3
• 极化表面积: 89.78 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: 6
• 质子供体: 2
• Log P: -0.04
• LOG S: -1.89
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 7