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

• ChemBase编号: 404362
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1nc(OC(CN(Cc2cnccc2)C)CCC=C)ccc1N(C)C
• Canonical SMILES: C=CCCC(Oc1ccc(nn1)N(C)C)CN(Cc1cccnc1)C
• InChI: InChI=1S/C19H27N5O/c1-5-6-9-17(15-24(4)14-16-8-7-12-20-13-16)25-19-11-10-18(21-22-19)23(2)3/h5,7-8,10-13,17H,1,6,9,14-15H2,2-4H3
• InChIKey: PDTOYLLUCRVOMV-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)pyridazin-3-amine
• IUPAC传统名: N,N-dimethyl-6-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyridazin-3-amine
• 别名: N,N-dimethyl-6-[(1-{[methyl(pyridin-3-ylmethyl)amino]methyl}pent-4-en-1-yl)oxy]pyridazin-3-amine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.25
• LOG S: -1.3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.21039283
• LogD (pH = 7.4): 1.9805189
• Log P: 2.964783
• 摩尔折射率: 103.9469 cm^3
• 极化性: 38.759743 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
• 质子受体: 6
• 质子供体: 0