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

• ChemBase编号: 353812
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(N2CC(CC2)O)ccn1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1nccc(n1)N1CCC(C1)O)C
• InChI: InChI=1S/C21H27N5O/c1-4-18-14(3)17-10-13(2)9-15(20(17)24-18)11-23-21-22-7-5-19(25-21)26-8-6-16(27)12-26/h5,7,9-10,16,24,27H,4,6,8,11-12H2,1-3H3,(H,22,23,25)
• InChIKey: OGVXJQDPMFOISQ-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)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-(2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• 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
• Acid pKa: 14.475629
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5141442
• LogD (pH = 7.4): 3.5808506
• Log P: 3.7340624
• 摩尔折射率: 111.9183 cm^3
• 极化性: 41.8428 Å^3

Provided by Chembridge

• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 3
• Log P: 2.28
• LOG S: -3.81