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

• ChemBase编号: 570815
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(c2c(nc(n1)CC)CCNCC2)N(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(c1nc(CC)nc2c1CCNCC2)C
• InChI: InChI=1S/C17H27N7O/c1-4-15-20-14-6-8-18-7-5-13(14)17(21-15)23(2)11-16-22-19-12-24(16)9-10-25-3/h12,18H,4-11H2,1-3H3
• InChIKey: YLXILYLXKBWMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-ethyl-N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-ethyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-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: 1
• LogD (pH = 5.5): -2.6536503
• LogD (pH = 7.4): -1.4421239
• Log P: 0.67955333
• 摩尔折射率: 100.5013 cm^3
• 极化性: 36.65405 Å^3
• 极化表面积: 80.99 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: 1
• Log P: -0.14
• LOG S: -1.9
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7