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

• ChemBase编号: 412241
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(nccc1C(=O)NCc1c(N2CCN(CC2)C)nccc1)C(C)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H26N6O/c1-14(2)17-20-8-6-16(23-17)19(26)22-13-15-5-4-7-21-18(15)25-11-9-24(3)10-12-25/h4-8,14H,9-13H2,1-3H3,(H,22,26)
• InChIKey: AXZAGJQGCBBRTI-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)pyrimidine-4-carboxamide
• IUPAC传统名: 2-isopropyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrimidine-4-carboxamide
• 别名: 2-isopropyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.915108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2869277
• LogD (pH = 7.4): 1.9796842
• Log P: 2.2889216
• 摩尔折射率: 103.3991 cm^3
• 极化性: 38.50793 Å^3
• 极化表面积: 74.25 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: 1.35
• LOG S: -2.94
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5