2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-(5-tert-butyl-1H-pyrazol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 560262
• 分子式: C17H19N7S
• 平均质量: 353.44466
• 单一同位素质量: 353.14226464
• SMILES: c1(c2nc(c(c(c3n[nH]c(c3)C(C)(C)C)c2)C#N)N)c(nc(s1)N)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1n[nH]c(c1)C(C)(C)C)c1sc(nc1C)N
• InChI: InChI=1S/C17H19N7S/c1-8-14(25-16(20)21-8)12-5-9(10(7-18)15(19)22-12)11-6-13(24-23-11)17(2,3)4/h5-6H,1-4H3,(H2,19,22)(H2,20,21)(H,23,24)
• InChIKey: VTTQLBPLFPEYKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.319022
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.8383687
• LogD (pH = 7.4): 2.854576
• Log P: 2.854787
• 摩尔折射率: 100.1535 cm^3
• 极化性: 39.078304 Å^3
• 极化表面积: 130.29 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3
• Log P: 3.18
• LOG S: -4.75
• 极化表面积: 130.29 Å^2