4-(pyridin-3-yl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}pyrimidin-2-amine

• ChemBase编号: 694237
• 分子式: C19H16N6S
• 平均质量: 360.43554
• 单一同位素质量: 360.11571554
• SMILES: n1c(scc1CCNc1nc(c2cnccc2)ccn1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1scc(n1)CCNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C19H16N6S/c1-2-15(12-21-7-1)17-6-11-23-19(25-17)22-10-5-16-13-26-18(24-16)14-3-8-20-9-4-14/h1-4,6-9,11-13H,5,10H2,(H,22,23,25)
• InChIKey: DSCWMJQJKATUDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-yl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}pyrimidin-2-amine
• IUPAC传统名: 4-(pyridin-3-yl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}pyrimidin-2-amine
• 别名: 4-(3-pyridinyl)-N-{2-[2-(4-pyridinyl)-1,3-thiazol-4-yl]ethyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.505402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.495292
• LogD (pH = 7.4): 2.5251606
• Log P: 2.5255513
• 摩尔折射率: 112.4123 cm^3
• 极化性: 40.087833 Å^3
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.2
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 6