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

• ChemBase编号: 324675
• 分子式: C17H18N6S
• 平均质量: 338.43002
• 单一同位素质量: 338.13136561
• SMILES: c1(nc(cs1)CNc1nc(c2cnccc2)ccn1)N1CCCC1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H18N6S/c1-2-9-23(8-1)17-21-14(12-24-17)11-20-16-19-7-5-15(22-16)13-4-3-6-18-10-13/h3-7,10,12H,1-2,8-9,11H2,(H,19,20,22)
• InChIKey: BPNVWBICOGHEFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8771305
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6529844
• LogD (pH = 7.4): 2.6791883
• Log P: 2.679532
• 摩尔折射率: 96.2111 cm^3
• 极化性: 36.706516 Å^3
• 极化表面积: 66.83 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: 0.98
• LOG S: -4.41
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5