4-(pyridin-3-yl)-N-(thiophen-3-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 824522
• 分子式: C14H12N4S
• 平均质量: 268.33688
• 单一同位素质量: 268.0782674
• SMILES: n1c(nccc1c1cnccc1)NCc1cscc1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCc1cscc1
• InChI: InChI=1S/C14H12N4S/c1-2-12(9-15-5-1)13-3-6-16-14(18-13)17-8-11-4-7-19-10-11/h1-7,9-10H,8H2,(H,16,17,18)
• InChIKey: KCXCBRMLMPIAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-yl)-N-(thiophen-3-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-(pyridin-3-yl)-N-(thiophen-3-ylmethyl)pyrimidin-2-amine
• 别名: 4-(3-pyridinyl)-N-(3-thienylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.527422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4952888
• LogD (pH = 7.4): 2.5212772
• Log P: 2.521618
• 摩尔折射率: 77.1878 cm^3
• 极化性: 29.818117 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.06
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4