N-cyclopropyl-4-propyl-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 769073
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: C(=O)(N(C1CC1)Cc1cscc1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C16H19N3OS/c1-2-3-15-14(8-17-11-18-15)16(20)19(13-4-5-13)9-12-6-7-21-10-12/h6-8,10-11,13H,2-5,9H2,1H3
• InChIKey: ZLSHMDBMLONNDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-propyl-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-4-propyl-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-4-propyl-N-(3-thienylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5946662
• LogD (pH = 7.4): 2.594682
• Log P: 2.5946822
• 摩尔折射率: 84.3431 cm^3
• 极化性: 31.711864 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.91
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6