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

• ChemBase编号: 730415
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: C1(CC1)(CN1CCN(CC1)C)CNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)c2cnc(nc2)c2cccnc2)CC1
• InChI: InChI=1S/C20H26N6O/c1-25-7-9-26(10-8-25)15-20(4-5-20)14-24-19(27)17-12-22-18(23-13-17)16-3-2-6-21-11-16/h2-3,6,11-13H,4-5,7-10,14-15H2,1H3,(H,24,27)
• InChIKey: JLFFZJPKMQGOKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.091589
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1460004
• LogD (pH = 7.4): -0.34599447
• Log P: 0.62468314
• 摩尔折射率: 115.8433 cm^3
• 极化性: 40.769375 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: -0.28
• LOG S: -2.94
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6