N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,4-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 660329
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)COC)C)c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1cnc(nc1C)N1CCN(CC1)C)C
• InChI: InChI=1S/C18H27N7O2/c1-13-16(10-19-18(20-13)25-7-5-23(2)6-8-25)17(26)24(3)11-14-9-15(12-27-4)22-21-14/h9-10H,5-8,11-12H2,1-4H3,(H,21,22)
• InChIKey: NBAWTQIUZIOIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,4-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,4-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,4-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.775932
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6504267
• LogD (pH = 7.4): -0.18070947
• Log P: 0.01895437
• 摩尔折射率: 105.8327 cm^3
• 极化性: 38.777256 Å^3
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.05
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 6