5-ethyl-2-methyl-N-(piperidin-3-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 541793
• 分子式: C13H22N4
• 平均质量: 234.34058
• 单一同位素质量: 234.18444672
• SMILES: n1c(c(cnc1C)CC)NCC1CNCCC1
• Canonical SMILES: CCc1cnc(nc1NCC1CCCNC1)C
• InChI: InChI=1S/C13H22N4/c1-3-12-9-15-10(2)17-13(12)16-8-11-5-4-6-14-7-11/h9,11,14H,3-8H2,1-2H3,(H,15,16,17)
• InChIKey: FRIVSJIELNYEHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-N-(piperidin-3-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-2-methyl-N-(piperidin-3-ylmethyl)pyrimidin-4-amine
• 别名: 5-ethyl-2-methyl-N-(piperidin-3-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3260026
• LogD (pH = 7.4): -0.94343823
• Log P: 1.7575661
• 摩尔折射率: 72.3718 cm^3
• 极化性: 26.892288 Å^3
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -1.83
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4