5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 615925
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N4O3/c1-20(9-14-4-5-16-17(8-14)27-13-26-16)6-3-7-24(12-20)18(25)15-10-22-19(21-2)23-11-15/h4-5,8,10-11H,3,6-7,9,12-13H2,1-2H3,(H,21,22,23)
• InChIKey: XZSUNAGMGIFVBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-N-methylpyrimidin-2-amine
• 别名: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-N-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.81859
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.294144
• LogD (pH = 7.4): 2.2942367
• Log P: 2.2942379
• 摩尔折射率: 103.2085 cm^3
• 极化性: 38.596054 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: 1.82
• LOG S: -4.59
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4