N-[3-(3,4-dimethylphenoxy)propyl]-N,4-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 419530
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(C(=O)N(CCCOc2cc(c(cc2)C)C)C)c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N(CCCOc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C23H33N5O2/c1-17-7-8-20(15-18(17)2)30-14-6-9-27(5)22(29)21-16-24-23(25-19(21)3)28-12-10-26(4)11-13-28/h7-8,15-16H,6,9-14H2,1-5H3
• InChIKey: LXYZWPSSHQXING-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,4-dimethylphenoxy)propyl]-N,4-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(3,4-dimethylphenoxy)propyl]-N,4-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(3,4-dimethylphenoxy)propyl]-N,4-dimethyl-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): 1.1741312
• LogD (pH = 7.4): 2.6440916
• Log P: 2.8438997
• 摩尔折射率: 122.1103 cm^3
• 极化性: 45.44994 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: 2.69
• LOG S: -4.5
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7