1-(2-{[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 556080
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC1CCN(c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N4O3/c1-14-11-15(2)24(20(25)22-14)10-7-21-16-5-8-23(9-6-16)17-3-4-18-19(12-17)27-13-26-18/h3-4,11-12,16,21H,5-10,13H2,1-2H3
• InChIKey: USTRQOXPUHJWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]amino}ethyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-(2-{[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]amino}ethyl)-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9358997
• LogD (pH = 7.4): -0.7120438
• Log P: 1.2121738
• 摩尔折射率: 104.712 cm^3
• 极化性: 39.643986 Å^3
• 极化表面积: 66.4 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.26
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5