3-cyclopropyl-1-(2,6-dimethoxypyridin-3-yl)-3-(thiophen-3-ylmethyl)urea

• ChemBase编号: 704561
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: C(=O)(N(C1CC1)Cc1cscc1)Nc1c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C16H19N3O3S/c1-21-14-6-5-13(15(18-14)22-2)17-16(20)19(12-3-4-12)9-11-7-8-23-10-11/h5-8,10,12H,3-4,9H2,1-2H3,(H,17,20)
• InChIKey: LMJBVCMWSUYWHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(2,6-dimethoxypyridin-3-yl)-3-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 3-cyclopropyl-1-(2,6-dimethoxypyridin-3-yl)-3-(thiophen-3-ylmethyl)urea
• 别名: N-cyclopropyl-N'-(2,6-dimethoxypyridin-3-yl)-N-(3-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.264306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9511318
• LogD (pH = 7.4): 2.951086
• Log P: 2.9511425
• 摩尔折射率: 89.7172 cm^3
• 极化性: 33.58067 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.02
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6