5-fluoro-N,N-dimethyl-2-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyrimidin-4-amine

• ChemBase编号: 604501
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: n1c(c(cnc1OC(CN(Cc1cnccc1)C)CCC=C)F)N(C)C
• Canonical SMILES: C=CCCC(Oc1ncc(c(n1)N(C)C)F)CN(Cc1cccnc1)C
• InChI: InChI=1S/C19H26FN5O/c1-5-6-9-16(14-25(4)13-15-8-7-10-21-11-15)26-19-22-12-17(20)18(23-19)24(2)3/h5,7-8,10-12,16H,1,6,9,13-14H2,2-4H3
• InChIKey: MBQVCAHUQVSGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N,N-dimethyl-2-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-N,N-dimethyl-2-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyrimidin-4-amine
• 别名: 5-fluoro-N,N-dimethyl-2-[(1-{[methyl(pyridin-3-ylmethyl)amino]methyl}pent-4-en-1-yl)oxy]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7999806
• LogD (pH = 7.4): 2.5743482
• Log P: 3.4657454
• 摩尔折射率: 102.7537 cm^3
• 极化性: 38.414516 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.02
• LOG S: -2.95
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 10