N4-methyl-6-(4-methylpiperazin-1-yl)-N4-(quinolin-4-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 701763
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1c(cc(nc1N)N(Cc1c2c(ncc1)cccc2)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cc(nc(n1)N)N(Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C20H25N7/c1-25-9-11-27(12-10-25)19-13-18(23-20(21)24-19)26(2)14-15-7-8-22-17-6-4-3-5-16(15)17/h3-8,13H,9-12,14H2,1-2H3,(H2,21,23,24)
• InChIKey: ILWXJTAFPQFRBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-6-(4-methylpiperazin-1-yl)-N4-(quinolin-4-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-6-(4-methylpiperazin-1-yl)-N4-(quinolin-4-ylmethyl)pyrimidine-2,4-diamine
• 别名: N~4~-methyl-6-(4-methylpiperazin-1-yl)-N~4~-(quinolin-4-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.02472
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.118148446
• LogD (pH = 7.4): 2.6781275
• Log P: 3.0338457
• 摩尔折射率: 111.4369 cm^3
• 极化性: 41.858578 Å^3
• 极化表面积: 74.41 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.86
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 4