N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 377265
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC1CN(Cc2occc2)CCC1)C
• Canonical SMILES: O=c1cc(C(=O)NCC2CCCN(C2)Cc2ccco2)n(c(=O)n1C)C
• InChI: InChI=1S/C18H24N4O4/c1-20-15(9-16(23)21(2)18(20)25)17(24)19-10-13-5-3-7-22(11-13)12-14-6-4-8-26-14/h4,6,8-9,13H,3,5,7,10-12H2,1-2H3,(H,19,24)
• InChIKey: ZVDMPBRHBZTKDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.8601465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8427644
• LogD (pH = 7.4): -1.0779086
• Log P: -0.049895555
• 摩尔折射率: 96.9607 cm^3
• 极化性: 36.490776 Å^3
• 极化表面积: 86.1 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: 0.63
• LOG S: -2.37
• 极化表面积: 89.48 Å^2
• 可自由旋转的化学键: 5