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

• ChemBase编号: 694541
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCO2)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H24N4O4/c1-12-16(20(26)22-13(2)21-12)9-19(25)24-7-3-4-15(10-24)23-14-5-6-17-18(8-14)28-11-27-17/h5-6,8,15,23H,3-4,7,9-11H2,1-2H3,(H,21,22,26)
• InChIKey: NXUJVEIMSRDITD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.13537642
• LogD (pH = 7.4): 0.20964494
• Log P: 0.21657267
• 摩尔折射率: 104.6688 cm^3
• 极化性: 39.364437 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.217197

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.53
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 4