4-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 414201
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1c(N2CC(=O)N(c3cc(cc(c3)C)C)CC2)cc(nc1N)N1CCCC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)c1cc(nc(n1)N)N1CCCC1
• InChI: InChI=1S/C20H26N6O/c1-14-9-15(2)11-16(10-14)26-8-7-25(13-19(26)27)18-12-17(22-20(21)23-18)24-5-3-4-6-24/h9-12H,3-8,13H2,1-2H3,(H2,21,22,23)
• InChIKey: RPRJZXOMTLSFTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-[2-amino-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-(3,5-dimethylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.3424635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1249182
• LogD (pH = 7.4): 3.2511463
• Log P: 3.3420649
• 摩尔折射率: 109.9851 cm^3
• 极化性: 39.547253 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.15
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3