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

• ChemBase编号: 679888
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1c(nc(N2CCN(CC2)C)nc1)C)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C19H29N7O/c1-13-10-14(2)26(23-13)15(3)11-20-18(27)17-12-21-19(22-16(17)4)25-8-6-24(5)7-9-25/h10,12,15H,6-9,11H2,1-5H3,(H,20,27)
• InChIKey: PUGZLGIEBAVNIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0626955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.80732733
• LogD (pH = 7.4): 0.6661457
• Log P: 0.8664589
• 摩尔折射率: 118.866 cm^3
• 极化性: 39.748936 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.73
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5