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

• ChemBase编号: 423507
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nc(c(C(=O)NCCC2Oc3c(OC2)cccc3)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H22N4O3/c1-12-14(10-20-18(21-12)22(2)3)17(23)19-9-8-13-11-24-15-6-4-5-7-16(15)25-13/h4-7,10,13H,8-9,11H2,1-3H3,(H,19,23)
• InChIKey: GBZQNHHAACAOOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.102912
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4758371
• LogD (pH = 7.4): 1.4768194
• Log P: 1.476832
• 摩尔折射率: 95.2455 cm^3
• 极化性: 35.574123 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: 2.63
• LOG S: -3.94
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5