2-amino-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-[2-(propan-2-yl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 852301
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(c(nn(c1C)CC)C)c1nc(c(c(c1)c1cnc(nc1)C(C)C)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)C(C)C)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H23N7/c1-6-27-13(5)18(12(4)26-27)17-7-15(16(8-21)19(22)25-17)14-9-23-20(11(2)3)24-10-14/h7,9-11H,6H2,1-5H3,(H2,22,25)
• InChIKey: ULNCAZJPWYDQDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-[2-(propan-2-yl)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-(2-isopropylpyrimidin-5-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-(2-isopropylpyrimidin-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.072735
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9555175
• LogD (pH = 7.4): 2.9566336
• Log P: 2.9566479
• 摩尔折射率: 118.4203 cm^3
• 极化性: 41.935844 Å^3
• 极化表面积: 106.3 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: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.69
• 极化表面积: 106.3 Å^2
• 可自由旋转的化学键: 4