4-methyl-2-(4-methylpiperazin-1-yl)-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide

• ChemBase编号: 642453
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: c1(C(=O)N(CC(C)C)C/C=C/c2ccccc2)c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: CC(CN(C(=O)c1cnc(nc1C)N1CCN(CC1)C)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C24H33N5O/c1-19(2)18-29(12-8-11-21-9-6-5-7-10-21)23(30)22-17-25-24(26-20(22)3)28-15-13-27(4)14-16-28/h5-11,17,19H,12-16,18H2,1-4H3/b11-8+
• InChIKey: PHFHSUWHINBNIB-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(4-methylpiperazin-1-yl)-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-2-(4-methylpiperazin-1-yl)-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide
• 别名: N-isobutyl-4-methyl-2-(4-methylpiperazin-1-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0225153
• LogD (pH = 7.4): 3.4921393
• Log P: 3.6917396
• 摩尔折射率: 125.2857 cm^3
• 极化性: 46.60721 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.58
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7