13-(2,3-dimethyl-1H-indol-7-yl)-4-methyl-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase编号: 527949
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: n12c(nc3c1C(c1c4[nH]c(c(c4ccc1)C)C)CC(=O)NC3)sc(c2)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc3c1[nH]c(c3C)C)n1c(n2)sc(c1)C
• InChI: InChI=1S/C20H20N4OS/c1-10-9-24-19-15(7-17(25)21-8-16(19)23-20(24)26-10)14-6-4-5-13-11(2)12(3)22-18(13)14/h4-6,9,15,22H,7-8H2,1-3H3,(H,21,25)
• InChIKey: NBLZZQROZQHBEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(2,3-dimethyl-1H-indol-7-yl)-4-methyl-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC传统名: 13-(2,3-dimethyl-1H-indol-7-yl)-4-methyl-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(2,3-dimethyl-1H-indol-7-yl)-2-methyl-5,6,8,9-tetrahydro-7H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-7-one

理论计算性质

JChem

• Acid pKa: 14.18504
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8330822
• LogD (pH = 7.4): 2.8453178
• Log P: 2.8454764
• 摩尔折射率: 115.1041 cm^3
• 极化性: 39.884556 Å^3
• 极化表面积: 62.19 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: 2
• 质子供体: 2
• Log P: 2.62
• LOG S: -5.2
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 1