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

• ChemBase编号: 349913
• 分子式: C16H17N5S
• 平均质量: 311.40468
• 单一同位素质量: 311.12046657
• SMILES: n1c(c(sc1C)CNc1nc(c2ncccc2)ccn1)CC
• Canonical SMILES: CCc1nc(sc1CNc1nccc(n1)c1ccccn1)C
• InChI: InChI=1S/C16H17N5S/c1-3-12-15(22-11(2)20-12)10-19-16-18-9-7-14(21-16)13-6-4-5-8-17-13/h4-9H,3,10H2,1-2H3,(H,18,19,21)
• InChIKey: DECHGGJJWJNZII-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-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.0205345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.869673
• LogD (pH = 7.4): 2.8731842
• Log P: 2.8732293
• 摩尔折射率: 88.3616 cm^3
• 极化性: 34.303192 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: 2.28
• LOG S: -4.03
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5