2-amino-4-(4-chloro-1-methyl-1H-indazol-3-yl)-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 781651
• 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)c1c2c(nc(c1C#N)N)CCN(C2)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1nn(c3c1c(Cl)ccc3)C)CN(CC2)C
• InChI: InChI=1S/C18H17ClN6/c1-24-7-6-13-11(9-24)15(10(8-20)18(21)22-13)17-16-12(19)4-3-5-14(16)25(2)23-17/h3-5H,6-7,9H2,1-2H3,(H2,21,22)
• InChIKey: KCFGSZJAVMXNFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.192251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48302984
• LogD (pH = 7.4): 1.2477883
• Log P: 2.4721682
• 摩尔折射率: 110.7112 cm^3
• 极化性: 39.405933 Å^3
• 极化表面积: 83.76 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: 1
• Log P: 3.14
• LOG S: -3.71
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 1