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

• ChemBase编号: 751783
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NC(c1ncnn1CC)C
• Canonical SMILES: CCOCc1nc(NC(c2ncnn2CC)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H27N7O/c1-4-24-17(19-11-20-24)12(3)21-16-13-6-8-18-9-7-14(13)22-15(23-16)10-25-5-2/h11-12,18H,4-10H2,1-3H3,(H,21,22,23)
• InChIKey: AJUSSYCHHVGWEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.433256
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1304924
• LogD (pH = 7.4): -0.9293319
• Log P: 1.1469408
• 摩尔折射率: 111.0504 cm^3
• 极化性: 36.71803 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: 0.54
• LOG S: -1.17
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 7