3-(2,6-dimethoxypyridin-3-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 366515
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)Nc1c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H24N4O4/c1-25-17-9-8-16(18(22-17)26-2)21-19(24)23(13-15-7-5-11-27-15)12-14-6-3-4-10-20-14/h3-4,6,8-10,15H,5,7,11-13H2,1-2H3,(H,21,24)
• InChIKey: VDTVPPQPMXNQMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethoxypyridin-3-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-(2,6-dimethoxypyridin-3-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• 别名: N'-(2,6-dimethoxypyridin-3-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.263708
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9698815
• LogD (pH = 7.4): 1.987241
• Log P: 1.9875245
• 摩尔折射率: 100.9758 cm^3
• 极化性: 38.39385 Å^3
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.74
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 7