4-phenyl-5-[3-(phenylamino)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 794221
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(C(=O)N2CC(Nc3ccccc3)CCC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C22H23N5O/c23-22-24-14-19(20(26-22)16-8-3-1-4-9-16)21(28)27-13-7-12-18(15-27)25-17-10-5-2-6-11-17/h1-6,8-11,14,18,25H,7,12-13,15H2,(H2,23,24,26)
• InChIKey: KIIZYHVUBYVGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-5-[3-(phenylamino)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: 4-phenyl-5-[3-(phenylamino)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: 5-[(3-anilino-1-piperidinyl)carbonyl]-4-phenyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.805992
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9203255
• LogD (pH = 7.4): 2.9700565
• Log P: 2.9707272
• 摩尔折射率: 112.4987 cm^3
• 极化性: 42.69853 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.49
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4