2-(4-methyl-6-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-yl)phenol

• ChemBase编号: 710247
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nc(N2CCC(NCc3cnccc3)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)NCc1cccnc1
• InChI: InChI=1S/C22H25N5O/c1-16-13-21(26-22(25-16)19-6-2-3-7-20(19)28)27-11-8-18(9-12-27)24-15-17-5-4-10-23-14-17/h2-7,10,13-14,18,24,28H,8-9,11-12,15H2,1H3
• InChIKey: CFPWHJBBEPJDSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-methyl-6-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-yl)phenol
• 别名: 2-(4-methyl-6-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.343092
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.031938743
• LogD (pH = 7.4): 1.6673025
• Log P: 1.841325
• 摩尔折射率: 122.06 cm^3
• 极化性: 42.872303 Å^3
• 极化表面积: 74.17 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: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -1.52
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 5