2-ethyl-6-methyl-N-[1-(piperidin-1-ylmethyl)cyclopropyl]pyrimidin-4-amine

• ChemBase编号: 464047
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: C1(Nc2nc(nc(c2)C)CC)(CC1)CN1CCCCC1
• Canonical SMILES: CCc1nc(cc(n1)C)NC1(CC1)CN1CCCCC1
• InChI: InChI=1S/C16H26N4/c1-3-14-17-13(2)11-15(18-14)19-16(7-8-16)12-20-9-5-4-6-10-20/h11H,3-10,12H2,1-2H3,(H,17,18,19)
• InChIKey: UFKRZVDRGNHWKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-N-[1-(piperidin-1-ylmethyl)cyclopropyl]pyrimidin-4-amine
• IUPAC传统名: 2-ethyl-6-methyl-N-[1-(piperidin-1-ylmethyl)cyclopropyl]pyrimidin-4-amine
• 别名: 2-ethyl-6-methyl-N-[1-(piperidin-1-ylmethyl)cyclopropyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.565653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.646021
• LogD (pH = 7.4): 0.9396188
• Log P: 2.624529
• 摩尔折射率: 84.3343 cm^3
• 极化性: 31.689224 Å^3
• 极化表面积: 41.05 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: 3.8
• LOG S: -3.44
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5