6-cyclopropyl-N-[(4-methoxypyridin-2-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 620667
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: C1(c2cc(ncn2)NCc2nccc(c2)OC)CC1
• Canonical SMILES: COc1ccnc(c1)CNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C14H16N4O/c1-19-12-4-5-15-11(6-12)8-16-14-7-13(10-2-3-10)17-9-18-14/h4-7,9-10H,2-3,8H2,1H3,(H,16,17,18)
• InChIKey: NJKMFSXVIRKNQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.810522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0188662
• LogD (pH = 7.4): 1.4505486
• Log P: 1.4587388
• 摩尔折射率: 73.617 cm^3
• 极化性: 27.443054 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: 1.91
• LOG S: -2.11
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5