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

• ChemBase编号: 844365
• 分子式: C17H17N7S
• 平均质量: 351.42878
• 单一同位素质量: 351.12661458
• SMILES: c1(c2c(c(nc(c3nc(sc3C)N)c2)N)C#N)c(n(nc1)C)C1CC1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C1CC1)C)c1nc(sc1C)N
• InChI: InChI=1S/C17H17N7S/c1-8-14(23-17(20)25-8)13-5-10(11(6-18)16(19)22-13)12-7-21-24(2)15(12)9-3-4-9/h5,7,9H,3-4H2,1-2H3,(H2,19,22)(H2,20,23)
• InChIKey: ZCAUGSCLIUWIEJ-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-cyclopropyl-1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2-amino-5-methyl-1,3-thiazol-4-yl)-4-(5-cyclopropyl-1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(2-amino-5-methyl-1,3-thiazol-4-yl)-4-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 17.475895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6542094
• LogD (pH = 7.4): 2.654517
• Log P: 2.6545208
• 摩尔折射率: 109.8499 cm^3
• 极化性: 38.267628 Å^3
• 极化表面积: 119.43 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: 2
• Log P: 2.45
• LOG S: -4.12
• 极化表面积: 119.43 Å^2
• 可自由旋转的化学键: 3