4-{5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 544011
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c12c(nc(c(c1c1ccc(S(=O)(=O)NC)cc1)C#N)N)C1CCN2CC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)S(=O)(=O)NC)N1CCC2CC1
• InChI: InChI=1S/C18H19N5O2S/c1-21-26(24,25)13-4-2-11(3-5-13)15-14(10-19)18(20)22-16-12-6-8-23(9-7-12)17(15)16/h2-5,12,21H,6-9H2,1H3,(H2,20,22)
• InChIKey: AFTVKMKYWYSNGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-amino-4-cyano-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2(7),3,5-trien-3-yl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{5-amino-4-cyano-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2(7),3,5-trien-3-yl}-N-methylbenzenesulfonamide
• 别名: 4-(6-amino-7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-8-yl)-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.090667
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3814815
• LogD (pH = 7.4): 1.389112
• Log P: 1.3900037
• 摩尔折射率: 101.5857 cm^3
• 极化性: 39.27765 Å^3
• 极化表面积: 112.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.89
• 极化表面积: 112.11 Å^2
• 可自由旋转的化学键: 2