N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(furan-3-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 823112
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C1(=C(NC(=O)NC1c1cocc1)C)C(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1ccoc1)C(=O)NCCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H23N5O3/c1-10-14(11(2)23-22-10)5-4-7-19-17(24)15-12(3)20-18(25)21-16(15)13-6-8-26-9-13/h6,8-9,16H,4-5,7H2,1-3H3,(H,19,24)(H,22,23)(H2,20,21,25)
• InChIKey: XKUVBVXWHKXYQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(furan-3-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(furan-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(3-furyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.424018
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.15061884
• LogD (pH = 7.4): 0.15401727
• Log P: 0.15406446
• 摩尔折射率: 98.5457 cm^3
• 极化性: 36.325592 Å^3
• 极化表面积: 112.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.86
• LOG S: -3.39
• 极化表面积: 112.05 Å^2
• 可自由旋转的化学键: 6