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

• ChemBase编号: 353361
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H21N5O/c1-23-13-16(15-7-2-3-8-17(15)23)18(25)22-14-6-4-11-24(12-14)19-20-9-5-10-21-19/h2-3,5,7-10,13-14H,4,6,11-12H2,1H3,(H,22,25)
• InChIKey: BKRUCDKDQBVMPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.24982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4984338
• LogD (pH = 7.4): 2.5005777
• Log P: 2.500605
• 摩尔折射率: 98.3554 cm^3
• 极化性: 37.556175 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.69
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3