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

• ChemBase编号: 476659
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(C(=O)NCCCN2CCN(CC2)C)cnc(nc1)c1ccncc1
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C18H24N6O/c1-23-9-11-24(12-10-23)8-2-5-20-18(25)16-13-21-17(22-14-16)15-3-6-19-7-4-15/h3-4,6-7,13-14H,2,5,8-12H2,1H3,(H,20,25)
• InChIKey: OEKARJUBZAUSFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methylpiperazin-1-yl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(4-methylpiperazin-1-yl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(4-methylpiperazin-1-yl)propyl]-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.143312
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8030949
• LogD (pH = 7.4): -1.0170417
• Log P: 0.07881943
• 摩尔折射率: 108.8862 cm^3
• 极化性: 37.812824 Å^3
• 极化表面积: 74.25 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: -0.6
• LOG S: -2.48
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6