N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}cyclobutanamine

• ChemBase编号: 611891
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: n1c(ncc(c1C)C(NC1CCC1)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC1CCC1
• InChI: InChI=1S/C16H20N4/c1-11(19-14-4-3-5-14)15-10-18-16(20-12(15)2)13-6-8-17-9-7-13/h6-11,14,19H,3-5H2,1-2H3
• InChIKey: FGYYILWSQWFIAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}cyclobutanamine
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}cyclobutanamine
• 别名: N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}cyclobutanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.022632
• LogD (pH = 7.4): 0.4370098
• Log P: 2.1555657
• 摩尔折射率: 90.047 cm^3
• 极化性: 31.549557 Å^3
• 极化表面积: 50.7 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.89
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4