6-({[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)pyrimidin-4-ol

• ChemBase编号: 601174
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1c(N2CCC(NCc3cc(ncn3)O)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NCc1ncnc(c1)O
• InChI: InChI=1S/C21H24N6O/c1-15-11-19(26-21(25-15)16-5-3-2-4-6-16)27-9-7-17(8-10-27)22-13-18-12-20(28)24-14-23-18/h2-6,11-12,14,17,22H,7-10,13H2,1H3,(H,23,24,28)
• InChIKey: RQVKBYZXOJWJLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.686124
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.22211467
• LogD (pH = 7.4): 2.6847904
• Log P: 3.2719254
• 摩尔折射率: 120.6725 cm^3
• 极化性: 41.968437 Å^3
• 极化表面积: 87.06 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: 6
• 质子供体: 2
• Log P: 0.77
• LOG S: -1.59
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 5