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

• ChemBase编号: 606132
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCc1n[nH]c2c1CCCC2
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H23N5O2/c1-9-14(10(2)19-16(23)18-9)15(22)17-8-7-13-11-5-3-4-6-12(11)20-21-13/h9H,3-8H2,1-2H3,(H,17,22)(H,20,21)(H2,18,19,23)
• InChIKey: JGGYANLBNHZTSK-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• Acid pKa: 12.680858
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.11663571
• LogD (pH = 7.4): 0.11682051
• Log P: 0.1168249
• 摩尔折射率: 88.762 cm^3
• 极化性: 32.810043 Å^3
• 极化表面积: 98.91 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: 3
• 质子供体: 4
• Log P: 1.3
• LOG S: -2.62
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 4