(4S,6R)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide

• ChemBase编号: 363126
• 分子式: C17H20FN5OS
• 平均质量: 361.4370032
• 单一同位素质量: 361.13725951
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)[C@H]1NC(=S)N[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)C(=O)N(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C17H20FN5OS/c1-10-7-14(21-17(25)20-10)16(24)23(2)9-12-8-19-22-15(12)11-3-5-13(18)6-4-11/h3-6,8,10,14H,7,9H2,1-2H3,(H,19,22)(H2,20,21,25)/t10-,14+/m1/s1
• InChIKey: OESWJGMMBNMCDK-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (4S,6R)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• IUPAC传统名: (4S,6R)-N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• 别名: (4S*,6R*)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,6-dimethyl-2-thioxohexahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.586198
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.3472301
• LogD (pH = 7.4): 1.3473035
• Log P: 1.3473324
• 摩尔折射率: 99.2177 cm^3
• 极化性: 38.642563 Å^3
• 极化表面积: 73.05 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: 2
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.24
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4