5-methoxy-1-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-indole-2-carboxamide

• ChemBase编号: 581070
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H23N5O2/c1-24-17-7-6-16(27-2)11-14(17)12-18(24)19(26)23-15-5-3-10-25(13-15)20-21-8-4-9-22-20/h4,6-9,11-12,15H,3,5,10,13H2,1-2H3,(H,23,26)
• InChIKey: WKVUFDCKLXQZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-[1-(2-pyrimidinyl)-3-piperidinyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.058401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.260764
• LogD (pH = 7.4): 2.2629075
• Log P: 2.262935
• 摩尔折射率: 104.6961 cm^3
• 极化性: 40.06922 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.67
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4