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

• ChemBase编号: 513566
• 分子式: C14H21N7S
• 平均质量: 319.42844
• 单一同位素质量: 319.15791471
• SMILES: n1(c(nnc1)SCCNc1nc(nc2c1CCNCC2)C)C
• Canonical SMILES: Cc1nc(NCCSc2nncn2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C14H21N7S/c1-10-18-12-4-6-15-5-3-11(12)13(19-10)16-7-8-22-14-20-17-9-21(14)2/h9,15H,3-8H2,1-2H3,(H,16,18,19)
• InChIKey: DFEBIOAOYWNHMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]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: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8896637
• LogD (pH = 7.4): -1.6403031
• Log P: 0.49109352
• 摩尔折射率: 93.1809 cm^3
• 极化性: 33.510086 Å^3
• 极化表面积: 80.55 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: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -1.97
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5