N-tert-butyl-2,6-dimethyl-N-(thiophen-3-ylmethyl)pyrimidine-4-carboxamide

• ChemBase编号: 843826
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: C(=O)(c1nc(nc(c1)C)C)N(Cc1cscc1)C(C)(C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N(C(C)(C)C)Cc1ccsc1
• InChI: InChI=1S/C16H21N3OS/c1-11-8-14(18-12(2)17-11)15(20)19(16(3,4)5)9-13-6-7-21-10-13/h6-8,10H,9H2,1-5H3
• InChIKey: DOBDFIQPZZGOAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2,6-dimethyl-N-(thiophen-3-ylmethyl)pyrimidine-4-carboxamide
• IUPAC传统名: N-tert-butyl-2,6-dimethyl-N-(thiophen-3-ylmethyl)pyrimidine-4-carboxamide
• 别名: N-(tert-butyl)-2,6-dimethyl-N-(3-thienylmethyl)pyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7698715
• LogD (pH = 7.4): 2.7699697
• Log P: 2.769971
• 摩尔折射率: 85.962 cm^3
• 极化性: 32.36316 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.44
• LOG S: -3.5
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4