4-phenyl-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 616844
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(C(=O)N2CCC(CC2)c2ccncc2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H21N5O/c22-21-24-14-18(19(25-21)17-4-2-1-3-5-17)20(27)26-12-8-16(9-13-26)15-6-10-23-11-7-15/h1-7,10-11,14,16H,8-9,12-13H2,(H2,22,24,25)
• InChIKey: ZEUGZRKDLCVYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: 4-phenyl-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: 4-phenyl-5-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.807276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.167808
• LogD (pH = 7.4): 2.282449
• Log P: 2.2841804
• 摩尔折射率: 105.6334 cm^3
• 极化性: 40.649147 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.54
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 3