1-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methylpiperidin-2-one

• ChemBase编号: 855774
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: c1(nc(nc(n1)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)N)N(C)C
• Canonical SMILES: Nc1nc(CN2CC(C)(CCC2=O)Cc2ccc3c(c2)OCO3)nc(n1)N(C)C
• InChI: InChI=1S/C20H26N6O3/c1-20(9-13-4-5-14-15(8-13)29-12-28-14)7-6-17(27)26(11-20)10-16-22-18(21)24-19(23-16)25(2)3/h4-5,8H,6-7,9-12H2,1-3H3,(H2,21,22,23,24)
• InChIKey: IXODKKIYTHILHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methylpiperidin-2-one
• IUPAC传统名: 1-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methylpiperidin-2-one
• 别名: 1-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-(1,3-benzodioxol-5-ylmethyl)-5-methylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 15.701888
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.8316085
• LogD (pH = 7.4): 2.8683577
• Log P: 2.8688471
• 摩尔折射率: 110.6961 cm^3
• 极化性: 40.923977 Å^3
• 极化表面积: 106.7 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: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -5.11
• 极化表面积: 106.7 Å^2
• 可自由旋转的化学键: 5