N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 539968
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C21H24N4O/c1-12-7-8-13(2)21-20(12)16(14(3)24-21)9-19(26)23-11-18-22-10-15-5-4-6-17(15)25-18/h7-8,10,24H,4-6,9,11H2,1-3H3,(H,23,26)
• InChIKey: DLIHOXYHHQKUNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.403819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4830792
• LogD (pH = 7.4): 3.483101
• Log P: 3.4831016
• 摩尔折射率: 103.6481 cm^3
• 极化性: 40.00649 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.93
• LOG S: -4.24
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4