N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(dimethylamino)-2-(3-methylphenyl)acetamide

• ChemBase编号: 787226
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c2c(cnc1CNC(=O)C(c1cc(ccc1)C)N(C)C)CCC2
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCc1ncc2c(n1)CCC2)C
• InChI: InChI=1S/C19H24N4O/c1-13-6-4-7-14(10-13)18(23(2)3)19(24)21-12-17-20-11-15-8-5-9-16(15)22-17/h4,6-7,10-11,18H,5,8-9,12H2,1-3H3,(H,21,24)
• InChIKey: HNWXXEARAMNHNF-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-(3-methylphenyl)acetamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-2-(dimethylamino)-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.863259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8335752
• LogD (pH = 7.4): 2.4109914
• Log P: 2.6923697
• 摩尔折射率: 95.4357 cm^3
• 极化性: 36.47492 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: 2.85
• LOG S: -4.0
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5