N-propyl-5-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 491387
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: N1(CC(C1)c1ccncc1)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CC(C1)c1ccncc1
• InChI: InChI=1S/C16H21N5/c1-2-5-18-16-19-8-13(9-20-16)10-21-11-15(12-21)14-3-6-17-7-4-14/h3-4,6-9,15H,2,5,10-12H2,1H3,(H,18,19,20)
• InChIKey: KBVZQUZSWBXXFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-5-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-propyl-5-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-propyl-5-{[3-(4-pyridinyl)-1-azetidinyl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.871959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44256932
• LogD (pH = 7.4): 1.0919465
• Log P: 1.3059167
• 摩尔折射率: 85.9283 cm^3
• 极化性: 31.979986 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: 0.32
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6