2,3-dimethyl-7-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 556132
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)[C@H]1NC(=S)N[C@@H](C1)C)CC2)C)C
• Canonical SMILES: C[C@H]1NC(=S)N[C@@H](C1)C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H23N5O2S/c1-9-8-13(19-16(24)17-9)15(23)21-6-4-11-12(5-7-21)18-10(2)20(3)14(11)22/h9,13H,4-8H2,1-3H3,(H2,17,19,24)/t9-,13+/m1/s1
• InChIKey: WQGFPSGOMQMKJF-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-{[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]carbonyl}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 14.023099
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0209638
• LogD (pH = 7.4): -1.0209442
• Log P: -1.020944
• 摩尔折射率: 96.5264 cm^3
• 极化性: 36.644897 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.31
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 1