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

• ChemBase编号: 690093
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(N2CC(CC2)O)ccnc1NCc1cc2c(c([nH]c2cc1)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNc1nccc(n1)N1CCC(C1)O
• InChI: InChI=1S/C20H25N5O/c1-3-17-13(2)16-10-14(4-5-18(16)23-17)11-22-20-21-8-6-19(24-20)25-9-7-15(26)12-25/h4-6,8,10,15,23,26H,3,7,9,11-12H2,1-2H3,(H,21,22,24)
• InChIKey: SLFCRZOXPWMTBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.516547
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0004234
• LogD (pH = 7.4): 3.0672252
• Log P: 3.2206411
• 摩尔折射率: 106.8771 cm^3
• 极化性: 40.077263 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: 1.82
• LOG S: -3.32
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 5