4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-(propan-2-yl)pyrimidine

• ChemBase编号: 610268
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N4O2/c1-14(2)17-11-20(22-15(3)21-17)24-8-6-23(7-9-24)12-16-4-5-18-19(10-16)26-13-25-18/h4-5,10-11,14H,6-9,12-13H2,1-3H3
• InChIKey: QJGIAPVURYQWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-isopropyl-2-methylpyrimidine
• 别名: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-isopropyl-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4912343
• LogD (pH = 7.4): 3.8168244
• Log P: 4.010143
• 摩尔折射率: 102.3113 cm^3
• 极化性: 38.943924 Å^3
• 极化表面积: 50.72 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: 3.09
• LOG S: -3.42
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4