1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-2-one

• ChemBase编号: 352076
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(c2cc(ncn2)N(C)C)CC(=O)N(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CN(c1ncnc(c1)N1CCN(C(=O)C1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H21N5O3/c1-21(2)16-8-17(20-11-19-16)22-5-6-23(18(24)10-22)9-13-3-4-14-15(7-13)26-12-25-14/h3-4,7-8,11H,5-6,9-10,12H2,1-2H3
• InChIKey: QWAREILQGWWRSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-2-one
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-2-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[6-(dimethylamino)-4-pyrimidinyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.464281
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.45239815
• LogD (pH = 7.4): 1.6372921
• Log P: 1.7493128
• 摩尔折射率: 98.3172 cm^3
• 极化性: 36.276497 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.35
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4