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

• ChemBase编号: 749949
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)[C@H]1NC(=S)N[C@@H](C1)C
• Canonical SMILES: CCC(n1ncc(c1NC(=O)[C@@H]1C[C@@H](C)NC(=S)N1)C)CC
• InChI: InChI=1S/C15H25N5OS/c1-5-11(6-2)20-13(9(3)8-16-20)19-14(21)12-7-10(4)17-15(22)18-12/h8,10-12H,5-7H2,1-4H3,(H,19,21)(H2,17,18,22)/t10-,12+/m1/s1
• InChIKey: HUPIMFPTCKGKHH-PWSUYJOCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.412732
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.251579
• LogD (pH = 7.4): 2.2516382
• Log P: 2.2516394
• 摩尔折射率: 103.7626 cm^3
• 极化性: 35.25781 Å^3
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.31
• LOG S: -2.68
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 5