4-methyl-2-(4-methylpiperazin-1-yl)-N-(1,2-oxazol-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 329422
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(nc(c(C(=O)NCc2nocc2)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NCc1nocc1
• InChI: InChI=1S/C15H20N6O2/c1-11-13(14(22)16-9-12-3-8-23-19-12)10-17-15(18-11)21-6-4-20(2)5-7-21/h3,8,10H,4-7,9H2,1-2H3,(H,16,22)
• InChIKey: MFPPRVJVZLBSKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(4-methylpiperazin-1-yl)-N-(1,2-oxazol-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-2-(4-methylpiperazin-1-yl)-N-(1,2-oxazol-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.806395
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6108278
• LogD (pH = 7.4): -0.14029838
• Log P: 0.059861854
• 摩尔折射率: 87.246 cm^3
• 极化性: 31.763157 Å^3
• 极化表面积: 87.39 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: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.98
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4