6-cyclopropyl-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 539174
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(c(nc(cc1C)C)OC)CNc1cc(C2CC2)ncn1
• Canonical SMILES: COc1nc(C)cc(c1CNc1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C16H20N4O/c1-10-6-11(2)20-16(21-3)13(10)8-17-15-7-14(12-4-5-12)18-9-19-15/h6-7,9,12H,4-5,8H2,1-3H3,(H,17,18,19)
• InChIKey: YROQJORVDLJPLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.680853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2290547
• LogD (pH = 7.4): 2.6090386
• Log P: 2.616516
• 摩尔折射率: 84.0854 cm^3
• 极化性: 30.975172 Å^3
• 极化表面积: 59.93 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.63
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5