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

• ChemBase编号: 382769
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1c(c(cnc1OC(CN(Cc1cnccc1)C)CCC=C)C)N(C)C
• Canonical SMILES: C=CCCC(Oc1ncc(c(n1)N(C)C)C)CN(Cc1cccnc1)C
• InChI: InChI=1S/C20H29N5O/c1-6-7-10-18(15-25(5)14-17-9-8-11-21-13-17)26-20-22-12-16(2)19(23-20)24(3)4/h6,8-9,11-13,18H,1,7,10,14-15H2,2-5H3
• InChIKey: DFSUACIMHCNJSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,5-trimethyl-2-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyrimidin-4-amine
• IUPAC传统名: N,N,5-trimethyl-2-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyrimidin-4-amine
• 别名: N,N,5-trimethyl-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): 1.1557581
• LogD (pH = 7.4): 2.9335294
• Log P: 3.836465
• 摩尔折射率: 107.5785 cm^3
• 极化性: 40.520363 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: 3.89
• LOG S: -2.81
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 10