N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 817687
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(cc(nc1CCCC)C)NCCNC(=O)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCCc1nc(NCCNC(=O)c2ccc3c(c2)OCCO3)cc(n1)C
• InChI: InChI=1S/C20H26N4O3/c1-3-4-5-18-23-14(2)12-19(24-18)21-8-9-22-20(25)15-6-7-16-17(13-15)27-11-10-26-16/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,22,25)(H,21,23,24)
• InChIKey: DVPPUCKTJCQRPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.683042
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3032186
• LogD (pH = 7.4): 2.5499697
• Log P: 2.6701798
• 摩尔折射率: 105.2959 cm^3
• 极化性: 39.16156 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.6
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 8