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

• ChemBase编号: 478041
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNc1nc(N2CC(CC2)O)ccn1)C
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H25N5O/c1-12-8-15(19-17(9-12)13(2)14(3)23-19)10-22-20-21-6-4-18(24-20)25-7-5-16(26)11-25/h4,6,8-9,16,23,26H,5,7,10-11H2,1-3H3,(H,21,22,24)
• InChIKey: QJWTYESJDHOYOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475763
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9916219
• LogD (pH = 7.4): 3.0583284
• Log P: 3.21154
• 摩尔折射率: 107.3943 cm^3
• 极化性: 39.999058 Å^3
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.75
• LOG S: -3.26
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 4