2-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-N,6-dimethylpyrimidin-4-amine

• ChemBase编号: 776842
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nc(cc(n1)C)NC)N1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N4O3/c1-12-8-17(20-2)22-19(21-12)23-7-3-4-14(10-23)18(24)13-5-6-15-16(9-13)26-11-25-15/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: WLWDCWYUUQXBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-N,6-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-N,6-dimethylpyrimidin-4-amine
• 别名: 1,3-benzodioxol-5-yl{1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 16.251038
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8639121
• LogD (pH = 7.4): 2.1222024
• Log P: 2.641662
• 摩尔折射率: 100.0076 cm^3
• 极化性: 36.872673 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.99
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4