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

• ChemBase编号: 652358
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: [nH]1c(nc(cc1=O)CC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C)N
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C20H24N4O4/c1-20(10-13-3-4-15-16(7-13)28-12-27-15)5-2-6-24(11-20)18(26)9-14-8-17(25)23-19(21)22-14/h3-4,7-8H,2,5-6,9-12H2,1H3,(H3,21,22,23,25)
• InChIKey: OLCITZICKQHFKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.141184
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1900002
• LogD (pH = 7.4): 1.2029475
• Log P: 1.2101535
• 摩尔折射率: 103.0932 cm^3
• 极化性: 39.359043 Å^3
• 极化表面积: 106.25 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: 2
• Log P: 2.47
• LOG S: -4.31
• 极化表面积: 110.54 Å^2
• 可自由旋转的化学键: 4