2-amino-6-(2,2-dimethyloxan-4-yl)-5-methyl-4-[2-(propan-2-yl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 700432
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(c(c(nc1N)C1CC(OCC1)(C)C)C)c1cnc(nc1)C(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(nc1)C(C)C)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C21H27N5O/c1-12(2)20-24-10-15(11-25-20)17-13(3)18(26-19(23)16(17)9-22)14-6-7-27-21(4,5)8-14/h10-12,14H,6-8H2,1-5H3,(H2,23,26)
• InChIKey: KQMFIUMEDPXGNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,2-dimethyloxan-4-yl)-5-methyl-4-[2-(propan-2-yl)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,2-dimethyloxan-4-yl)-4-(2-isopropylpyrimidin-5-yl)-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-6-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(2-isopropylpyrimidin-5-yl)-5-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.427539
• LogD (pH = 7.4): 3.4329689
• Log P: 3.4330387
• 摩尔折射率: 107.7033 cm^3
• 极化性: 41.561222 Å^3
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.99
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 3