N-(2-methylpropyl)-2-(morpholin-4-yl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 721565
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(ncc(C(=O)N(Cc2cscc2)CC(C)C)cn1)N1CCOCC1
• Canonical SMILES: CC(CN(C(=O)c1cnc(nc1)N1CCOCC1)Cc1cscc1)C
• InChI: InChI=1S/C18H24N4O2S/c1-14(2)11-22(12-15-3-8-25-13-15)17(23)16-9-19-18(20-10-16)21-4-6-24-7-5-21/h3,8-10,13-14H,4-7,11-12H2,1-2H3
• InChIKey: PYDKUPWFGRPABP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-2-(morpholin-4-yl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-2-(morpholin-4-yl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-isobutyl-2-morpholin-4-yl-N-(3-thienylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.665226
• LogD (pH = 7.4): 2.6652749
• Log P: 2.6652756
• 摩尔折射率: 100.5058 cm^3
• 极化性: 37.32614 Å^3

Provided by Chembridge

• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.87