{3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenyl}methanamine

• ChemBase编号: 419217
• 分子式: C18H18N4
• 平均质量: 290.36232
• 单一同位素质量: 290.1531466
• SMILES: n1c(c2cc(CN)ccc2)nccc1c1c(nc(cc1)C)C
• Canonical SMILES: NCc1cccc(c1)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C18H18N4/c1-12-6-7-16(13(2)21-12)17-8-9-20-18(22-17)15-5-3-4-14(10-15)11-19/h3-10H,11,19H2,1-2H3
• InChIKey: HITKSTQOFZQGKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenyl}methanamine
• IUPAC传统名: {3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenyl}methanamine
• 别名: 1-{3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86401916
• LogD (pH = 7.4): 0.8266683
• Log P: 2.7419426
• 摩尔折射率: 98.3971 cm^3
• 极化性: 35.878487 Å^3
• 极化表面积: 64.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.5
• 极化表面积: 64.69 Å^2
• 可自由旋转的化学键: 3