N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 725053
• 分子式: C16H17N5S
• 平均质量: 311.40468
• 单一同位素质量: 311.12046657
• SMILES: n1c(c(sc1C)CNc1nc(c2cnccc2)ccn1)CC
• Canonical SMILES: CCc1nc(sc1CNc1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C16H17N5S/c1-3-13-15(22-11(2)20-13)10-19-16-18-8-6-14(21-16)12-5-4-7-17-9-12/h4-9H,3,10H2,1-2H3,(H,18,19,21)
• InChIKey: ROHVXJMPPGFPDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.124696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4597712
• LogD (pH = 7.4): 2.487022
• Log P: 2.4873788
• 摩尔折射率: 88.7336 cm^3
• 极化性: 34.298214 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.03
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5