5-ethyl-N-[2-methyl-1-(pyridin-2-yl)propyl]pyrimidin-2-amine

• ChemBase编号: 730400
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1(NC(c2ncccc2)C(C)C)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)NC(c1ccccn1)C(C)C
• InChI: InChI=1S/C15H20N4/c1-4-12-9-17-15(18-10-12)19-14(11(2)3)13-7-5-6-8-16-13/h5-11,14H,4H2,1-3H3,(H,17,18,19)
• InChIKey: VXHQTSJTQHBRHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2-methyl-1-(pyridin-2-yl)propyl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-[2-methyl-1-(pyridin-2-yl)propyl]pyrimidin-2-amine
• 别名: 5-ethyl-N-(2-methyl-1-pyridin-2-ylpropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.9084215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.201133
• LogD (pH = 7.4): 3.2037876
• Log P: 3.2038217
• 摩尔折射率: 77.9273 cm^3
• 极化性: 29.346565 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.09
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5