N2,N2-dimethyl-N4-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 315640
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1c(nc2c(c1NCc1c(n3ncnc3)nccc1)CCCC2)N(C)C
• Canonical SMILES: CN(c1nc(NCc2cccnc2n2cncn2)c2c(n1)CCCC2)C
• InChI: InChI=1S/C18H22N8/c1-25(2)18-23-15-8-4-3-7-14(15)16(24-18)21-10-13-6-5-9-20-17(13)26-12-19-11-22-26/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,21,23,24)
• InChIKey: PUVMGQNQQOITBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N4-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-N4-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-N~4~-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.57579
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1626998
• LogD (pH = 7.4): 2.481988
• Log P: 2.7305284
• 摩尔折射率: 104.9676 cm^3
• 极化性: 37.05039 Å^3
• 极化表面积: 84.65 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: 1
• Log P: 2.59
• LOG S: -3.97
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5