2-methyl-6-(piperidin-4-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 316636
• 分子式: C18H21N7S
• 平均质量: 367.47124
• 单一同位素质量: 367.15791471
• SMILES: c1(nc(cs1)CNc1nc(nc(c1)C1CCNCC1)C)c1nccnc1
• Canonical SMILES: Cc1nc(NCc2csc(n2)c2nccnc2)cc(n1)C1CCNCC1
• InChI: InChI=1S/C18H21N7S/c1-12-23-15(13-2-4-19-5-3-13)8-17(24-12)22-9-14-11-26-18(25-14)16-10-20-6-7-21-16/h6-8,10-11,13,19H,2-5,9H2,1H3,(H,22,23,24)
• InChIKey: MOAOYLFVDGJGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(piperidin-4-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 2-methyl-6-(piperidin-4-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine
• 别名: 2-methyl-6-piperidin-4-yl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.078686
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.06656
• LogD (pH = 7.4): -1.1037128
• Log P: 1.3947166
• 摩尔折射率: 112.5917 cm^3
• 极化性: 39.08451 Å^3
• 极化表面积: 88.51 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: 6
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.48
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 5