N,N-dimethyl-3-({[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)pyridin-2-amine

• ChemBase编号: 325376
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(CNCc2cc3c(cc2C)OCO3)cccn1)N(C)C
• Canonical SMILES: Cc1cc2OCOc2cc1CNCc1cccnc1N(C)C
• InChI: InChI=1S/C17H21N3O2/c1-12-7-15-16(22-11-21-15)8-14(12)10-18-9-13-5-4-6-19-17(13)20(2)3/h4-8,18H,9-11H2,1-3H3
• InChIKey: FBMOTQJPZVVEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-({[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-3-({[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)pyridin-2-amine
• 别名: N,N-dimethyl-3-({[(6-methyl-1,3-benzodioxol-5-yl)methyl]amino}methyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1883003
• LogD (pH = 7.4): 1.9592122
• Log P: 2.8775516
• 摩尔折射率: 87.3119 cm^3
• 极化性: 33.275208 Å^3
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.64
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 4