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

• ChemBase编号: 820430
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNc1nc(N2CC(O)CCC2)ccn1)C
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C21H27N5O/c1-13-9-16(20-18(10-13)14(2)15(3)24-20)11-23-21-22-7-6-19(25-21)26-8-4-5-17(27)12-26/h6-7,9-10,17,24,27H,4-5,8,11-12H2,1-3H3,(H,22,23,25)
• InChIKey: VSBHSXCGAQZGJD-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)piperidin-3-ol
• IUPAC传统名: 1-(2-{[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-(2-{[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.493034
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5086017
• LogD (pH = 7.4): 3.5754297
• Log P: 3.7289028
• 摩尔折射率: 112.0389 cm^3
• 极化性: 41.84326 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: 2.32
• LOG S: -3.85
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 4