1-[2-(1-methyl-1H-indol-2-yl)pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 663848
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(n(c2c(c1)cccc2)C)c1nc(N2CC(CC2)O)ccn1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C17H18N4O/c1-20-14-5-3-2-4-12(14)10-15(20)17-18-8-6-16(19-17)21-9-7-13(22)11-21/h2-6,8,10,13,22H,7,9,11H2,1H3
• InChIKey: LBFDXNSTUZVMQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8299055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.590252
• LogD (pH = 7.4): 2.7235475
• Log P: 2.72555
• 摩尔折射率: 97.5951 cm^3
• 极化性: 34.195168 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.96
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 2