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

• ChemBase编号: 466552
• 分子式: C19H14N6S
• 平均质量: 358.41966
• 单一同位素质量: 358.10006548
• SMILES: c1(c2n(ccc2)c2ccncc2)c(c(nc(c2c(ncs2)C)c1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccn1c1ccncc1)c1scnc1C
• InChI: InChI=1S/C19H14N6S/c1-12-18(26-11-23-12)16-9-14(15(10-20)19(21)24-16)17-3-2-8-25(17)13-4-6-22-7-5-13/h2-9,11H,1H3,(H2,21,24)
• InChIKey: XHPWAGDNUWQRLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.943502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5299073
• LogD (pH = 7.4): 1.8539368
• Log P: 2.5082185
• 摩尔折射率: 111.594 cm^3
• 极化性: 40.959183 Å^3
• 极化表面积: 93.41 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: 2.83
• LOG S: -4.5
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 3