N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase编号: 475042
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(nc(c2ncccc2)ccn1)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(c1nccc(n1)c1ccccn1)CCCc1nccn1C
• InChI: InChI=1S/C17H20N6/c1-22-13-11-19-16(22)7-5-12-23(2)17-20-10-8-15(21-17)14-6-3-4-9-18-14/h3-4,6,8-11,13H,5,7,12H2,1-2H3
• InChIKey: PSHAXBLEWSVODG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• 别名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-4-(2-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4716454
• LogD (pH = 7.4): 2.271834
• Log P: 2.4663384
• 摩尔折射率: 90.5777 cm^3
• 极化性: 35.205555 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.88
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6