methyl(pyridin-3-ylmethyl)[2-(pyrimidin-2-yloxy)hex-5-en-1-yl]amine

• ChemBase编号: 372114
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(ncccn1)OC(CN(Cc1cnccc1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncccn1)CN(Cc1cccnc1)C
• InChI: InChI=1S/C17H22N4O/c1-3-4-8-16(22-17-19-10-6-11-20-17)14-21(2)13-15-7-5-9-18-12-15/h3,5-7,9-12,16H,1,4,8,13-14H2,2H3
• InChIKey: MKQAWMWJLVEWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(pyridin-3-ylmethyl)[2-(pyrimidin-2-yloxy)hex-5-en-1-yl]amine
• IUPAC传统名: methyl(pyridin-3-ylmethyl)[2-(pyrimidin-2-yloxy)hex-5-en-1-yl]amine
• 别名: N-methyl-N-(pyridin-3-ylmethyl)-2-(pyrimidin-2-yloxy)hex-5-en-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.027015723
• LogD (pH = 7.4): 1.7475011
• Log P: 2.6205423
• 摩尔折射率: 87.7952 cm^3
• 极化性: 33.938087 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -1.22
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 9