2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 595186
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: c1(sc(c2c(c(nc(c3cn(nc3)C)c2C)N)C#N)cn1)N1CCCC1
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(s1)N1CCCC1)C)c1cnn(c1)C
• InChI: InChI=1S/C18H19N7S/c1-11-15(14-9-21-18(26-14)25-5-3-4-6-25)13(7-19)17(20)23-16(11)12-8-22-24(2)10-12/h8-10H,3-6H2,1-2H3,(H2,20,23)
• InChIKey: ZQWWOCPWRXNNQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-5-methyl-6-(1-methylpyrazol-4-yl)-4-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]pyridine-3-carbonitrile
• 别名: 2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.918146
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8516288
• LogD (pH = 7.4): 2.8523645
• Log P: 2.8523738
• 摩尔折射率: 114.917 cm^3
• 极化性: 40.194756 Å^3
• 极化表面积: 96.65 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.63
• 极化表面积: 96.65 Å^2
• 可自由旋转的化学键: 3