N-[(2-methoxyphenyl)methyl]-4-methyl-2-(4-methylpiperazin-1-yl)-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 442859
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)CC=C)c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: C=CCN(C(=O)c1cnc(nc1C)N1CCN(CC1)C)Cc1ccccc1OC
• InChI: InChI=1S/C22H29N5O2/c1-5-10-27(16-18-8-6-7-9-20(18)29-4)21(28)19-15-23-22(24-17(19)2)26-13-11-25(3)12-14-26/h5-9,15H,1,10-14,16H2,2-4H3
• InChIKey: UOWGAFSEVCARNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-4-methyl-2-(4-methylpiperazin-1-yl)-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-4-methyl-2-(4-methylpiperazin-1-yl)-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide
• 别名: N-allyl-N-(2-methoxybenzyl)-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7421933
• LogD (pH = 7.4): 2.2116203
• Log P: 2.4110992
• 摩尔折射率: 116.8488 cm^3
• 极化性: 43.516907 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.69
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7