N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 738596
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(=O)(N(C(c1cc2c(OCCO2)cc1)C)C)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C18H22N4O3/c1-4-19-18-20-10-14(11-21-18)17(23)22(3)12(2)13-5-6-15-16(9-13)25-8-7-24-15/h5-6,9-12H,4,7-8H2,1-3H3,(H,19,20,21)
• InChIKey: IZRHIAXAFLFUKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3183975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5101937
• LogD (pH = 7.4): 1.5102795
• Log P: 1.5102806
• 摩尔折射率: 96.4713 cm^3
• 极化性: 35.644676 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.69
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5