2-amino-6-(2-methylbutan-2-yl)-4-[2-(morpholin-4-yl)-1,3-thiazol-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 561019
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(sc(c2c(c(nc(c2)C(CC)(C)C)N)C#N)cn1)N1CCOCC1
• Canonical SMILES: CCC(c1nc(N)c(c(c1)c1cnc(s1)N1CCOCC1)C#N)(C)C
• InChI: InChI=1S/C18H23N5OS/c1-4-18(2,3)15-9-12(13(10-19)16(20)22-15)14-11-21-17(25-14)23-5-7-24-8-6-23/h9,11H,4-8H2,1-3H3,(H2,20,22)
• InChIKey: BLZGBQRPAHPKEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2-methylbutan-2-yl)-4-[2-(morpholin-4-yl)-1,3-thiazol-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2-methylbutan-2-yl)-4-[2-(morpholin-4-yl)-1,3-thiazol-5-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(1,1-dimethylpropyl)-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.335617
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6276884
• LogD (pH = 7.4): 3.6291752
• Log P: 3.629194
• 摩尔折射率: 100.6366 cm^3
• 极化性: 38.72783 Å^3
• 极化表面积: 88.06 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: 1
• Log P: 2.59
• LOG S: -4.28
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 4