2-amino-6-(2,2-dimethylcyclopropyl)-4-[2-(ethylamino)pyrimidin-5-yl]-5-methylpyridine-3-carbonitrile

• ChemBase编号: 844559
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(C2C(C2)(C)C)nc(c(c(c1C)c1cnc(nc1)NCC)C#N)N
• Canonical SMILES: CCNc1ncc(cn1)c1c(C#N)c(N)nc(c1C)C1CC1(C)C
• InChI: InChI=1S/C18H22N6/c1-5-21-17-22-8-11(9-23-17)14-10(2)15(13-6-18(13,3)4)24-16(20)12(14)7-19/h8-9,13H,5-6H2,1-4H3,(H2,20,24)(H,21,22,23)
• InChIKey: ONNXUSMGZQTOKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,2-dimethylcyclopropyl)-4-[2-(ethylamino)pyrimidin-5-yl]-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,2-dimethylcyclopropyl)-4-[2-(ethylamino)pyrimidin-5-yl]-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-6-(2,2-dimethylcyclopropyl)-4-[2-(ethylamino)pyrimidin-5-yl]-5-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.926134
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6120045
• LogD (pH = 7.4): 2.6208286
• Log P: 2.6209424
• 摩尔折射率: 97.3811 cm^3
• 极化性: 36.55765 Å^3
• 极化表面积: 100.51 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: 2
• Log P: 3.68
• LOG S: -4.96
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 4