2-amino-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-(2,2-dimethylcyclopropyl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 649645
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c1(C2C(C2)(C)C)nc(c(c(c2sc(nc2)N(C)C)c1C)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(s1)N(C)C)C)C1CC1(C)C
• InChI: InChI=1S/C17H21N5S/c1-9-13(12-8-20-16(23-12)22(4)5)10(7-18)15(19)21-14(9)11-6-17(11,2)3/h8,11H,6H2,1-5H3,(H2,19,21)
• InChIKey: ZWTPZIPDXXVBNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-(2,2-dimethylcyclopropyl)-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-(2,2-dimethylcyclopropyl)-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-(2,2-dimethylcyclopropyl)-5-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4808695
• LogD (pH = 7.4): 3.4838352
• Log P: 3.4838731
• 摩尔折射率: 94.7228 cm^3
• 极化性: 36.11418 Å^3
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.82
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 3