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

• ChemBase编号: 558352
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(nc(c(C(=O)NCc2c(cc3c(c2)OCCO3)OC)cn1)C)N(C)C
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H22N4O4/c1-11-13(10-20-18(21-11)22(2)3)17(23)19-9-12-7-15-16(8-14(12)24-4)26-6-5-25-15/h7-8,10H,5-6,9H2,1-4H3,(H,19,23)
• InChIKey: CJLSLEACUYJECE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.019677
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.121195
• LogD (pH = 7.4): 1.1221737
• Log P: 1.1221862
• 摩尔折射率: 97.6967 cm^3
• 极化性: 36.27574 Å^3
• 极化表面积: 85.81 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: -3.79
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 5