1-(2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 613947
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(N2CCC(CC2)O)ccn1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1nccc(n1)N1CCC(CC1)O)C
• InChI: InChI=1S/C22H29N5O/c1-4-19-15(3)18-12-14(2)11-16(21(18)25-19)13-24-22-23-8-5-20(26-22)27-9-6-17(28)7-10-27/h5,8,11-12,17,25,28H,4,6-7,9-10,13H2,1-3H3,(H,23,24,26)
• InChIKey: UJOCZYDLQXFVQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-(2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.5989065
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.564557
• LogD (pH = 7.4): 3.6340997
• Log P: 3.794022
• 摩尔折射率: 116.7837 cm^3
• 极化性: 43.687283 Å^3
• 极化表面积: 77.07 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: 3
• 质子供体: 3
• Log P: 3.06
• LOG S: -4.58
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 5