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

• ChemBase编号: 448566
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: C1(=S)N[C@H](C(=O)N(Cc2cn(nc2)C)CCOC)C[C@H](N1)C
• Canonical SMILES: COCCN(C(=O)[C@@H]1C[C@@H](C)NC(=S)N1)Cc1cnn(c1)C
• InChI: InChI=1S/C14H23N5O2S/c1-10-6-12(17-14(22)16-10)13(20)19(4-5-21-3)9-11-7-15-18(2)8-11/h7-8,10,12H,4-6,9H2,1-3H3,(H2,16,17,22)/t10-,12+/m1/s1
• InChIKey: CDOYPYIEXLTIDB-PWSUYJOCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.023093
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2859759
• LogD (pH = 7.4): -0.28589666
• Log P: -0.28589556
• 摩尔折射率: 100.2471 cm^3
• 极化性: 34.210476 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.92
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6