N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 859748
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2cnc(nc2)NC(C)C)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cnc(nc1)NC(C)C
• InChI: InChI=1S/C19H27N7O/c1-14(2)24-19-22-12-16(13-23-19)18(27)21-11-15-5-4-6-20-17(15)26-9-7-25(3)8-10-26/h4-6,12-14H,7-11H2,1-3H3,(H,21,27)(H,22,23,24)
• InChIKey: SKNFTMLFTBKQKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(isopropylamino)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.622063
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8901188
• LogD (pH = 7.4): 0.7962667
• Log P: 1.1054206
• 摩尔折射率: 109.2525 cm^3
• 极化性: 39.72579 Å^3
• 极化表面积: 86.28 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: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.31
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6