2-{4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-4-(5-methylfuran-2-yl)pyrimidine

• ChemBase编号: 592597
• 分子式: C26H26N6O4
• 平均质量: 486.52244
• 单一同位素质量: 486.20155334
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C)C(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C)C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H26N6O4/c1-17-3-5-22(36-17)21-7-8-27-26(29-21)32-18(2)20(14-28-32)25(33)31-11-9-30(10-12-31)15-19-4-6-23-24(13-19)35-16-34-23/h3-8,13-14H,9-12,15-16H2,1-2H3
• InChIKey: AISLNYSIJBSVER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-4-(5-methylfuran-2-yl)pyrimidine
• IUPAC传统名: 2-{4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl}-4-(5-methylfuran-2-yl)pyrimidine
• 别名: 2-(4-{[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}-5-methyl-1H-pyrazol-1-yl)-4-(5-methyl-2-furyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.143903
• LogD (pH = 7.4): 2.7807217
• Log P: 2.7996035
• 摩尔折射率: 133.7859 cm^3
• 极化性: 51.222458 Å^3
• 极化表面积: 98.75 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: 9
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.94
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 5