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

• ChemBase编号: 652505
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(c1cc(ncc1)OC(CN(Cc1cnccc1)C)CCC=C)NC
• Canonical SMILES: C=CCCC(Oc1nccc(c1)C(=O)NC)CN(Cc1cccnc1)C
• InChI: InChI=1S/C20H26N4O2/c1-4-5-8-18(15-24(3)14-16-7-6-10-22-13-16)26-19-12-17(9-11-23-19)20(25)21-2/h4,6-7,9-13,18H,1,5,8,14-15H2,2-3H3,(H,21,25)
• InChIKey: KTIGNAYUWTUWQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyridine-4-carboxamide
• IUPAC传统名: N-methyl-2-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyridine-4-carboxamide
• 别名: N-methyl-2-[(1-{[methyl(pyridin-3-ylmethyl)amino]methyl}pent-4-en-1-yl)oxy]isonicotinamide

理论计算性质

JChem

• 极化性: 39.493786 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 13.702789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41170558
• LogD (pH = 7.4): 1.3598377
• Log P: 2.316368
• 摩尔折射率: 103.3166 cm^3

Provided by Chembridge

• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.06