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

• ChemBase编号: 753467
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCc1c[nH]c2c1cccc2
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N5O/c25-15-4-3-11-24(13-15)18-8-10-21-19(23-18)20-9-7-14-12-22-17-6-2-1-5-16(14)17/h1-2,5-6,8,10,12,15,22,25H,3-4,7,9,11,13H2,(H,20,21,23)
• InChIKey: CLHSLFZWFIUJEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8266
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5517535
• LogD (pH = 7.4): 2.6237833
• Log P: 2.7911599
• 摩尔折射率: 101.5618 cm^3
• 极化性: 38.31787 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: 3.23
• LOG S: -4.42
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 5