5-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 404551
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nnn(c1)Cc1c(cc2c(c1)OCCO2)OC)c1cnc(nc1)C(C)C
• Canonical SMILES: COc1cc2OCCOc2cc1Cn1nnc(c1)c1cnc(nc1)C(C)C
• InChI: InChI=1S/C19H21N5O3/c1-12(2)19-20-8-14(9-21-19)15-11-24(23-22-15)10-13-6-17-18(7-16(13)25-3)27-5-4-26-17/h6-9,11-12H,4-5,10H2,1-3H3
• InChIKey: DOMQBUGYTHOEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-5-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3-triazol-4-yl}pyrimidine
• 别名: 2-isopropyl-5-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-1,2,3-triazol-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5878274
• LogD (pH = 7.4): 2.587852
• Log P: 2.5878525
• 摩尔折射率: 110.6059 cm^3
• 极化性: 39.062836 Å^3
• 极化表面积: 84.18 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: 7
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.13
• 极化表面积: 84.18 Å^2
• 可自由旋转的化学键: 5