4-(furan-3-yl)-6-methyl-2-oxo-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 452119
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C1(=C(NC(=O)NC1c1cocc1)C)C(=O)NCCc1n[nH]c2c1CCCC2
• Canonical SMILES: O=C1NC(=C(C(N1)c1cocc1)C(=O)NCCc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C19H23N5O3/c1-11-16(17(22-19(26)21-11)12-7-9-27-10-12)18(25)20-8-6-15-13-4-2-3-5-14(13)23-24-15/h7,9-10,17H,2-6,8H2,1H3,(H,20,25)(H,23,24)(H2,21,22,26)
• InChIKey: QVYTWTWASZNJOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-yl)-6-methyl-2-oxo-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-(furan-3-yl)-6-methyl-2-oxo-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4-(3-furyl)-6-methyl-2-oxo-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 112.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 4
• Log P: 2.06
• LOG S: -3.65

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.452735
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.62454647
• LogD (pH = 7.4): 0.6247298
• Log P: 0.6247356
• 摩尔折射率: 101.1394 cm^3
• 极化性: 37.443188 Å^3
• 极化表面积: 112.05 Å^2