N4-methyl-N4-(1,2-oxazol-3-ylmethyl)-7-(1,3-thiazol-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 501156
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c1(nc(nc2c1CCN(c1nccs1)CC2)N)N(Cc1nocc1)C
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N(Cc1ccon1)C)c1nccs1
• InChI: InChI=1S/C16H19N7OS/c1-22(10-11-4-8-24-21-11)14-12-2-6-23(16-18-5-9-25-16)7-3-13(12)19-15(17)20-14/h4-5,8-9H,2-3,6-7,10H2,1H3,(H2,17,19,20)
• InChIKey: FUHDTAAZJBKGAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.567232
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7400894
• LogD (pH = 7.4): 2.060291
• Log P: 2.3065202
• 摩尔折射率: 98.8529 cm^3
• 极化性: 35.141716 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.59
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4