N-(1-benzothiophen-5-ylmethyl)-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 399917
• 分子式: C17H15N3O2S
• 平均质量: 325.3849
• 单一同位素质量: 325.08849774
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C17H15N3O2S/c21-16(13-9-18-15(11-2-3-11)20-17(13)22)19-8-10-1-4-14-12(7-10)5-6-23-14/h1,4-7,9,11H,2-3,8H2,(H,19,21)(H,18,20,22)
• InChIKey: GDJIZVNTTNCPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-2-cyclopropyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.948086
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8750478
• LogD (pH = 7.4): 1.8644631
• Log P: 1.8751867
• 摩尔折射率: 87.4948 cm^3
• 极化性: 34.506096 Å^3
• 极化表面积: 70.56 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: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.73
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4