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

• ChemBase编号: 598493
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1(c2c(CNc3nc(nc4c3CCNCC4)CC)cccn2)ncnc1
• Canonical SMILES: CCc1nc(NCc2cccnc2n2cncn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H22N8/c1-2-16-24-15-6-9-19-8-5-14(15)17(25-16)22-10-13-4-3-7-21-18(13)26-12-20-11-23-26/h3-4,7,11-12,19H,2,5-6,8-10H2,1H3,(H,22,24,25)
• InChIKey: LTYZKXXIBXTKRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.39382
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6977319
• LogD (pH = 7.4): -0.4777979
• Log P: 1.6493516
• 摩尔折射率: 103.5207 cm^3
• 极化性: 37.355488 Å^3
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.13
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 5