6-cyclopropyl-N-[cyclopropyl(3-methylpyridin-2-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 558843
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: C(c1ncccc1C)(C1CC1)Nc1cc(C2CC2)ncn1
• Canonical SMILES: Cc1cccnc1C(C1CC1)Nc1ncnc(c1)C1CC1
• InChI: InChI=1S/C17H20N4/c1-11-3-2-8-18-16(11)17(13-6-7-13)21-15-9-14(12-4-5-12)19-10-20-15/h2-3,8-10,12-13,17H,4-7H2,1H3,(H,19,20,21)
• InChIKey: LYEKOESXYNPJPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.85927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7750964
• LogD (pH = 7.4): 3.115745
• Log P: 3.122365
• 摩尔折射率: 83.8823 cm^3
• 极化性: 31.486324 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.42
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5