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

• ChemBase编号: 652322
• 分子式: C13H15ClN4S
• 平均质量: 294.803
• 单一同位素质量: 294.07059518
• SMILES: s1c(c(nc1CCNc1cc(C2CC2)ncn1)C)Cl
• Canonical SMILES: Cc1nc(sc1Cl)CCNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C13H15ClN4S/c1-8-13(14)19-12(18-8)4-5-15-11-6-10(9-2-3-9)16-7-17-11/h6-7,9H,2-5H2,1H3,(H,15,16,17)
• InChIKey: DKPBCHOVZJMOAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2413769
• LogD (pH = 7.4): 2.6152442
• Log P: 2.6229935
• 摩尔折射率: 77.6239 cm^3
• 极化性: 29.10717 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.17
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5