N2-(2-methoxyethyl)-N4-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 829552
• 分子式: C16H26N8O
• 平均质量: 346.43064
• 单一同位素质量: 346.22295749
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)NC(c1ncnn1C)C
• Canonical SMILES: COCCNc1nc(NC(c2ncnn2C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H26N8O/c1-11(15-19-10-20-24(15)2)21-14-12-4-6-17-7-5-13(12)22-16(23-14)18-8-9-25-3/h10-11,17H,4-9H2,1-3H3,(H2,18,21,22,23)
• InChIKey: VBJICRADMMRURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(2-methoxyethyl)-N4-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-(2-methoxyethyl)-N4-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-(2-methoxyethyl)-N~4~-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.509662
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.275821
• LogD (pH = 7.4): -1.9219064
• Log P: 0.24602595
• 摩尔折射率: 111.6587 cm^3
• 极化性: 36.03758 Å^3
• 极化表面积: 101.81 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: 3
• Log P: -1.59
• LOG S: -0.67
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 7