6-[1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 521786
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(C(=O)N2CCC(c3nc(nc(c3)O)C)CC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC(CC1)c1cc(O)nc(n1)C)N
• InChI: InChI=1S/C16H21N5O2S/c1-3-11-14(24-16(17)20-11)15(23)21-6-4-10(5-7-21)12-8-13(22)19-9(2)18-12/h8,10H,3-7H2,1-2H3,(H2,17,20)(H,18,19,22)
• InChIKey: RKKSGSIMRYXJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000918
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.081798
• LogD (pH = 7.4): 2.0838058
• Log P: 2.0838423
• 摩尔折射率: 93.2852 cm^3
• 极化性: 34.425484 Å^3
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.25
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 3