N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 337042
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc(c(C(=O)NCCc2c[nH]c3c2cccc3)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H26N6O/c1-15-18(14-24-21(25-15)27-11-9-26(2)10-12-27)20(28)22-8-7-16-13-23-19-6-4-3-5-17(16)19/h3-6,13-14,23H,7-12H2,1-2H3,(H,22,28)
• InChIKey: RBLSQVQOMZCJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.080995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3301715
• LogD (pH = 7.4): 1.800952
• Log P: 2.0012677
• 摩尔折射率: 112.1677 cm^3
• 极化性: 42.764893 Å^3
• 极化表面积: 77.15 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: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.13
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5