1-[2-(5-methyl-1H-indol-3-yl)pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 557939
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c2nc(N3CC(O)CCC3)ccn2)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)c1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C18H20N4O/c1-12-4-5-16-14(9-12)15(10-20-16)18-19-7-6-17(21-18)22-8-2-3-13(23)11-22/h4-7,9-10,13,20,23H,2-3,8,11H2,1H3
• InChIKey: LEXASTRIYZMCQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methyl-1H-indol-3-yl)pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[2-(5-methyl-1H-indol-3-yl)pyrimidin-4-yl]piperidin-3-ol
• 别名: 1-[2-(5-methyl-1H-indol-3-yl)pyrimidin-4-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.776978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4528017
• LogD (pH = 7.4): 3.5876555
• Log P: 3.5896862
• 摩尔折射率: 102.5067 cm^3
• 极化性: 36.049995 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 1.72
• LOG S: -2.92
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 2