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

• ChemBase编号: 392907
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: n1c2c(cnc1CNC(=O)CC1c3c(CC1)cccc3)CCC2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C19H21N3O/c23-19(10-14-9-8-13-4-1-2-6-16(13)14)21-12-18-20-11-15-5-3-7-17(15)22-18/h1-2,4,6,11,14H,3,5,7-10,12H2,(H,21,23)
• InChIKey: SMGGPPHUIJDTCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.315396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9652843
• LogD (pH = 7.4): 2.9653058
• Log P: 2.9653065
• 摩尔折射率: 89.7181 cm^3
• 极化性: 34.22061 Å^3
• 极化表面积: 54.88 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: 2.64
• LOG S: -3.7
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4