N-{[1-(2-amino-6-methylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase编号: 377011
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: N1(C(=O)c2nc(nc(c2)C)N)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H27N5O2/c1-17-14-22(29-25(26)28-17)24(32)30-13-5-6-18(16-30)15-27-23(31)21-11-9-20(10-12-21)19-7-3-2-4-8-19/h2-4,7-12,14,18H,5-6,13,15-16H2,1H3,(H,27,31)(H2,26,28,29)
• InChIKey: WXXVDLCLNUNGAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-amino-6-methylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC传统名: N-{[1-(2-amino-6-methylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• 别名: N-({1-[(2-amino-6-methyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.89262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7473779
• LogD (pH = 7.4): 2.7483773
• Log P: 2.7483902
• 摩尔折射率: 125.8115 cm^3
• 极化性: 47.974674 Å^3
• 极化表面积: 101.21 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: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -5.58
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5