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

• ChemBase编号: 364948
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1c(nc(cc1N1CCC(NC[C@H](c2ccccc2)O)CC1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NC[C@H](c1ccccc1)O
• InChI: InChI=1S/C22H31N5O/c1-17-15-21(25-22(24-17)27-11-5-6-12-27)26-13-9-19(10-14-26)23-16-20(28)18-7-3-2-4-8-18/h2-4,7-8,15,19-20,23,28H,5-6,9-14,16H2,1H3/t20-/m1/s1
• InChIKey: YBADRDQCCANRAP-HXUWFJFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.120317
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0946624
• LogD (pH = 7.4): 0.28848433
• Log P: 2.8141308
• 摩尔折射率: 114.703 cm^3
• 极化性: 43.11287 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.29
• LOG S: -3.78
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6