5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-imidazol-2-yl]-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 761637
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(n(CC2Oc3c(OC2)cccc3)ccn1)c1cnc(nc1)N1CCCC1
• Canonical SMILES: C1CCN(C1)c1ncc(cn1)c1nccn1CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H21N5O2/c1-2-6-18-17(5-1)26-14-16(27-18)13-25-10-7-21-19(25)15-11-22-20(23-12-15)24-8-3-4-9-24/h1-2,5-7,10-12,16H,3-4,8-9,13-14H2
• InChIKey: NEFWCURGLMGCBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-imidazol-2-yl]-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)imidazol-2-yl]-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-imidazol-2-yl]-2-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3306556
• LogD (pH = 7.4): 2.7367857
• Log P: 2.7469594
• 摩尔折射率: 112.3076 cm^3
• 极化性: 39.06442 Å^3
• 极化表面积: 65.3 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: 2.91
• LOG S: -4.33
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 4