N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

• ChemBase编号: 499056
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: n1c2c(cnc1CNC(=O)C(c1ccc(cc1)F)N(C)C)CCC2
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCc1ncc2c(n1)CCC2)C
• InChI: InChI=1S/C18H21FN4O/c1-23(2)17(12-6-8-14(19)9-7-12)18(24)21-11-16-20-10-13-4-3-5-15(13)22-16/h6-10,17H,3-5,11H2,1-2H3,(H,21,24)
• InChIKey: PVGVLCMHYVJSOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.039466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8154891
• LogD (pH = 7.4): 2.1899273
• Log P: 2.3395336
• 摩尔折射率: 90.6109 cm^3
• 极化性: 34.375637 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.68
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5