N-(4,6-dimethylpyridin-2-yl)-3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)benzamide

• ChemBase编号: 822492
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(Nc1nc(cc(c1)C)C)c1cc(CN(CC2(COC2)C)C)ccc1
• Canonical SMILES: CN(CC1(C)COC1)Cc1cccc(c1)C(=O)Nc1cc(C)cc(n1)C
• InChI: InChI=1S/C21H27N3O2/c1-15-8-16(2)22-19(9-15)23-20(25)18-7-5-6-17(10-18)11-24(4)12-21(3)13-26-14-21/h5-10H,11-14H2,1-4H3,(H,22,23,25)
• InChIKey: CMSHRHAIELOOGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethylpyridin-2-yl)-3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)benzamide
• IUPAC传统名: N-(4,6-dimethylpyridin-2-yl)-3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)benzamide
• 别名: N-(4,6-dimethylpyridin-2-yl)-3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.130198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3575232
• LogD (pH = 7.4): 2.1310751
• Log P: 3.2505693
• 摩尔折射率: 106.1051 cm^3
• 极化性: 39.9473 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.88
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6