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

• ChemBase编号: 545193
• 分子式: C17H19N7S
• 平均质量: 353.44466
• 单一同位素质量: 353.14226464
• SMILES: c1(nc(sc1C)N)c1nc(c(c(c2n[nH]c(c2)CC(C)C)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1n[nH]c(c1)CC(C)C)c1nc(sc1C)N
• InChI: InChI=1S/C17H19N7S/c1-8(2)4-10-5-13(24-23-10)11-6-14(21-16(19)12(11)7-18)15-9(3)25-17(20)22-15/h5-6,8H,4H2,1-3H3,(H2,19,21)(H2,20,22)(H,23,24)
• InChIKey: OPSNFSMZWAPLHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4785385
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.746683
• LogD (pH = 7.4): 3.7470315
• Log P: 3.747036
• 摩尔折射率: 100.7421 cm^3
• 极化性: 39.081173 Å^3
• 极化表面积: 130.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.37
• LOG S: -4.91
• 极化表面积: 130.29 Å^2
• 可自由旋转的化学键: 4