N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-(pentan-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 495319
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(N(Cc1cc2c(OCO2)cc1)C(CC)CC)c1cnc(nc1)OC
• Canonical SMILES: CCC(N(C(=O)c1cnc(nc1)OC)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C19H23N3O4/c1-4-15(5-2)22(18(23)14-9-20-19(24-3)21-10-14)11-13-6-7-16-17(8-13)26-12-25-16/h6-10,15H,4-5,11-12H2,1-3H3
• InChIKey: AXCIIFMUSWQPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-(pentan-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-(pentan-3-yl)pyrimidine-5-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-(1-ethylpropyl)-2-methoxypyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0349767
• LogD (pH = 7.4): 3.034977
• Log P: 3.034977
• 摩尔折射率: 96.5982 cm^3
• 极化性: 37.036015 Å^3
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.47
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 7