2,3-dimethyl-7-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 509510
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: c12c(=O)n(c(nc1CCN(Cc1oc(Sc3n(cnn3)C)cc1)CC2)C)C
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C18H22N6O2S/c1-12-20-15-7-9-24(8-6-14(15)17(25)23(12)3)10-13-4-5-16(26-13)27-18-21-19-11-22(18)2/h4-5,11H,6-10H2,1-3H3
• InChIKey: SBUKVWCPPWRVBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9839529
• LogD (pH = 7.4): -0.22361276
• Log P: 0.45224336
• 摩尔折射率: 107.3088 cm^3
• 极化性: 39.611115 Å^3
• 极化表面积: 79.76 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: 6
• 质子供体: 0
• Log P: -0.07
• LOG S: -3.27
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 4