6-cyclopropyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 476225
• 分子式: C14H18N4S
• 平均质量: 274.38452
• 单一同位素质量: 274.1252176
• SMILES: c1(cc(C2CC2)ncn1)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(c1ncnc(c1)C1CC1)CCc1scnc1C
• InChI: InChI=1S/C14H18N4S/c1-10-13(19-9-17-10)5-6-18(2)14-7-12(11-3-4-11)15-8-16-14/h7-9,11H,3-6H2,1-2H3
• InChIKey: CHRUGINPDFWAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.264044
• LogD (pH = 7.4): 2.5927641
• Log P: 2.59914
• 摩尔折射率: 78.5171 cm^3
• 极化性: 28.969873 Å^3
• 极化表面积: 41.91 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.94
• 极化表面积: 41.91 Å^2