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

• ChemBase编号: 521295
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1c(nccc1N(CC)C)OC(CN(Cc1cnccc1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(n1)N(CC)C)CN(Cc1cccnc1)C
• InChI: InChI=1S/C20H29N5O/c1-5-7-10-18(16-24(3)15-17-9-8-12-21-14-17)26-20-22-13-11-19(23-20)25(4)6-2/h5,8-9,11-14,18H,1,6-7,10,15-16H2,2-4H3
• InChIKey: WYCMFIAVJDHYOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-2-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyrimidin-4-amine
• IUPAC传统名: N-ethyl-N-methyl-2-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyrimidin-4-amine
• 别名: N-ethyl-N-methyl-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): 1.019601
• LogD (pH = 7.4): 2.7991836
• Log P: 3.6798515
• 摩尔折射率: 107.2859 cm^3
• 极化性: 40.597763 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -2.87
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 11