N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 524776
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c2c(cnc1CNC(=O)c1ccc(cc1)CCC(O)(C)C)CCC2
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C20H25N3O2/c1-20(2,25)11-10-14-6-8-15(9-7-14)19(24)22-13-18-21-12-16-4-3-5-17(16)23-18/h6-9,12,25H,3-5,10-11,13H2,1-2H3,(H,22,24)
• InChIKey: KKCKGCSXKAHKSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.7887
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6303964
• LogD (pH = 7.4): 2.6304183
• Log P: 2.6304185
• 摩尔折射率: 98.507 cm^3
• 极化性: 37.193546 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.56
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6