2-methyl-4-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol

• ChemBase编号: 845253
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nc(nc(c1)C1CN(C(=O)c2cc(c(cc2)O)C)CCC1)C)N1CCCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C22H28N4O2/c1-15-12-17(7-8-20(15)27)22(28)26-11-5-6-18(14-26)19-13-21(24-16(2)23-19)25-9-3-4-10-25/h7-8,12-13,18,27H,3-6,9-11,14H2,1-2H3
• InChIKey: LKDXINKNHYTELX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 2-methyl-4-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol
• 别名: 2-methyl-4-({3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 8.828864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3929994
• LogD (pH = 7.4): 3.7684467
• Log P: 3.7924912
• 摩尔折射率: 111.7574 cm^3
• 极化性: 41.350933 Å^3
• 极化表面积: 69.56 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: 1.82
• LOG S: -2.95
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3