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

• ChemBase编号: 762483
• 分子式: C14H20N4S
• 平均质量: 276.4004
• 单一同位素质量: 276.14086766
• SMILES: n1c(c(sc1C)CNc1nc(ccn1)C(C)C)CC
• Canonical SMILES: CCc1nc(sc1CNc1nccc(n1)C(C)C)C
• InChI: InChI=1S/C14H20N4S/c1-5-11-13(19-10(4)17-11)8-16-14-15-7-6-12(18-14)9(2)3/h6-7,9H,5,8H2,1-4H3,(H,15,16,18)
• InChIKey: OEGPNGYNWDALST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.309685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.030852
• LogD (pH = 7.4): 3.046663
• Log P: 3.0468678
• 摩尔折射率: 79.9192 cm^3
• 极化性: 29.695766 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: 3.21
• LOG S: -4.53
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5