2-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 628339
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c(nc(nc1)C)c1ccccc1)C(=O)NCCC(N1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)C(CCNC(=O)c1cnc(nc1c1ccccc1)C)C
• InChI: InChI=1S/C21H29N5O/c1-16(26-13-11-25(3)12-14-26)9-10-22-21(27)19-15-23-17(2)24-20(19)18-7-5-4-6-8-18/h4-8,15-16H,9-14H2,1-3H3,(H,22,27)
• InChIKey: KWVOGTZPSYNSAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]-4-phenylpyrimidine-5-carboxamide
• 别名: 2-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.032007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0474749
• LogD (pH = 7.4): 0.7236177
• Log P: 1.9238089
• 摩尔折射率: 109.4394 cm^3
• 极化性: 43.015587 Å^3
• 极化表面积: 61.36 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: 0.79
• LOG S: -2.55
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6