1-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-indole-6-carboxamide

• ChemBase编号: 423739
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c12n(ccc2ccc(c1)C(=O)NCCc1nc2c(c(n1)C)CCC2)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C20H22N4O/c1-13-16-4-3-5-17(16)23-19(22-13)8-10-21-20(25)15-7-6-14-9-11-24(2)18(14)12-15/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,21,25)
• InChIKey: LDTRESGRZGLVCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)indole-6-carboxamide
• 别名: 1-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.982372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8772311
• LogD (pH = 7.4): 2.8775659
• Log P: 2.8775702
• 摩尔折射率: 98.5522 cm^3
• 极化性: 38.024788 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.03
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4