2-cyclopropyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 375208
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(c(nc(nc1)C1CC1)C)C(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C19H21N3O4/c1-11-14(10-20-18(22-11)12-3-4-12)19(23)21-9-13-7-16-17(8-15(13)24-2)26-6-5-25-16/h7-8,10,12H,3-6,9H2,1-2H3,(H,21,23)
• InChIKey: IHQARRPUJIBUHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.476509
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4478737
• LogD (pH = 7.4): 1.4479685
• Log P: 1.44797
• 摩尔折射率: 95.3457 cm^3
• 极化性: 36.161377 Å^3
• 极化表面积: 82.57 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: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.77
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 5