1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperazin-2-one

• ChemBase编号: 847464
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(nc(cc1N1CC(=O)N(Cc2cc3c(OCO3)cc2)CC1)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1CCN(C(=O)C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N5O3/c1-13-8-17(21-19(20-13)22(2)3)23-6-7-24(18(25)11-23)10-14-4-5-15-16(9-14)27-12-26-15/h4-5,8-9H,6-7,10-12H2,1-3H3
• InChIKey: NVCCYKRDPJOXKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperazin-2-one
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperazin-2-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)-6-methyl-4-pyrimidinyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.464275
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.23888084
• LogD (pH = 7.4): 1.5420145
• Log P: 1.9650114
• 摩尔折射率: 102.5412 cm^3
• 极化性: 38.038963 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.87
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4