4-ethyl-5-methyl-6-{4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 780846
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: c1(nc(nc(c1C)CC)N)N1CCC(CC1)CCN1CCCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCC(CC1)CCN1CCCC1
• InChI: InChI=1S/C18H31N5/c1-3-16-14(2)17(21-18(19)20-16)23-12-7-15(8-13-23)6-11-22-9-4-5-10-22/h15H,3-13H2,1-2H3,(H2,19,20,21)
• InChIKey: WPVKFUCCURVVTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-6-{4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-5-methyl-6-{4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-ethyl-5-methyl-6-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.783287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9886134
• LogD (pH = 7.4): 0.09445771
• Log P: 3.2072437
• 摩尔折射率: 98.8585 cm^3
• 极化性: 36.51001 Å^3
• 极化表面积: 58.28 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: 3.29
• LOG S: -3.91
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5