N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 454563
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)N(Cc2cnc(nc2)N)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C20H28N6O/c1-16-4-3-5-18(12-16)26-10-8-25(9-11-26)7-6-19(27)24(2)15-17-13-22-20(21)23-14-17/h3-5,12-14H,6-11,15H2,1-2H3,(H2,21,22,23)
• InChIKey: ZIZGIYZVPXLHJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-N-methyl-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.58004
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1759226
• LogD (pH = 7.4): 0.6002214
• Log P: 1.4480591
• 摩尔折射率: 109.9008 cm^3
• 极化性: 40.75462 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.7
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6