4-(2-chloro-6-fluorophenyl)-N,6-dimethyl-2-oxo-N-(pyrazin-2-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 412761
• 分子式: C18H17ClFN5O2
• 平均质量: 389.8112832
• 单一同位素质量: 389.10548071
• SMILES: C1(=C(NC(=O)NC1c1c(Cl)cccc1F)C)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1c(F)cccc1Cl)C(=O)N(Cc1nccnc1)C)C
• InChI: InChI=1S/C18H17ClFN5O2/c1-10-14(17(26)25(2)9-11-8-21-6-7-22-11)16(24-18(27)23-10)15-12(19)4-3-5-13(15)20/h3-8,16H,9H2,1-2H3,(H2,23,24,27)
• InChIKey: VECOAGHMJNRNCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chloro-6-fluorophenyl)-N,6-dimethyl-2-oxo-N-(pyrazin-2-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-(2-chloro-6-fluorophenyl)-N,6-dimethyl-2-oxo-N-(pyrazin-2-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4-(2-chloro-6-fluorophenyl)-N,6-dimethyl-2-oxo-N-(pyrazin-2-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.690527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2620197
• LogD (pH = 7.4): 0.26200354
• Log P: 0.2620233
• 摩尔折射率: 98.3296 cm^3
• 极化性: 37.094986 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.58
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4