2,6-diamino-4-(4-chloro-1-methyl-1H-indazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 693004
• 分子式: C18H17ClN6
• 平均质量: 352.82078
• 单一同位素质量: 352.12032225
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1c(c(nc2c1CC(N)CC2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1nn(c3c1c(Cl)ccc3)C)CC(CC2)N
• InChI: InChI=1S/C18H17ClN6/c1-25-14-4-2-3-12(19)16(14)17(24-25)15-10-7-9(21)5-6-13(10)23-18(22)11(15)8-20/h2-4,9H,5-7,21H2,1H3,(H2,22,23)
• InChIKey: MTFWVUGVOCPSEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-(4-chloro-1-methyl-1H-indazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-(4-chloro-1-methylindazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-(4-chloro-1-methyl-1H-indazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.956398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7230463
• LogD (pH = 7.4): -0.13075545
• Log P: 2.2936294
• 摩尔折射率: 109.8221 cm^3
• 极化性: 39.328976 Å^3
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -3.73
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 1