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

• ChemBase编号: 411259
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2c(ncnc2)CCC)cccn1
• Canonical SMILES: CCCc1ncncc1C(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C19H26N6O/c1-3-5-17-16(13-20-14-23-17)19(26)22-12-15-6-4-7-21-18(15)25-10-8-24(2)9-11-25/h4,6-7,13-14H,3,5,8-12H2,1-2H3,(H,22,26)
• InChIKey: NDVVFCDCPKZNDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.12506
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5385243
• LogD (pH = 7.4): 1.1477946
• Log P: 1.4569482
• 摩尔折射率: 103.7647 cm^3
• 极化性: 38.503582 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.74
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6