N,N-dimethyl-6-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyrazin-2-amine

• ChemBase编号: 596050
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(N(C)C)cncc1OC(CN(Cc1cnccc1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1cncc(n1)N(C)C)CN(Cc1cccnc1)C
• InChI: InChI=1S/C19H27N5O/c1-5-6-9-17(15-24(4)14-16-8-7-10-20-11-16)25-19-13-21-12-18(22-19)23(2)3/h5,7-8,10-13,17H,1,6,9,14-15H2,2-4H3
• InChIKey: YBXMJEDXAIEGEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-6-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyrazin-2-amine
• 别名: N,N-dimethyl-6-[(1-{[methyl(pyridin-3-ylmethyl)amino]methyl}pent-4-en-1-yl)oxy]pyrazin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.020856775
• LogD (pH = 7.4): 1.7937168
• Log P: 2.7268806
• 摩尔折射率: 101.9267 cm^3
• 极化性: 38.752735 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: 3.91
• LOG S: -2.72
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 10