N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-4-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 443665
• 分子式: C17H17N5
• 平均质量: 291.35038
• 单一同位素质量: 291.14839557
• SMILES: c1(nc(c2ccncc2)ccn1)N[C@H](c1ncccc1C)C
• Canonical SMILES: C[C@@H](c1ncccc1C)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C17H17N5/c1-12-4-3-8-19-16(12)13(2)21-17-20-11-7-15(22-17)14-5-9-18-10-6-14/h3-11,13H,1-2H3,(H,20,21,22)/t13-/m0/s1
• InChIKey: ZFAMPNQPQZRYRP-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• 别名: N-[(1S)-1-(3-methyl-2-pyridinyl)ethyl]-4-(4-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.601617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6624787
• LogD (pH = 7.4): 2.6868439
• Log P: 2.687161
• 摩尔折射率: 86.938 cm^3
• 极化性: 33.90134 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -1.89
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4