3-(4-methyl-1,3-thiazol-5-yl)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}propan-1-one

• ChemBase编号: 598608
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCC(Nc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncccn1)CCc1scnc1C
• InChI: InChI=1S/C16H21N5OS/c1-12-14(23-11-19-12)3-4-15(22)21-9-5-13(6-10-21)20-16-17-7-2-8-18-16/h2,7-8,11,13H,3-6,9-10H2,1H3,(H,17,18,20)
• InChIKey: GJOLRHFWTQASLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one
• 别名: N-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-piperidinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.167882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65293443
• LogD (pH = 7.4): 0.6564657
• Log P: 0.65651095
• 摩尔折射率: 91.6453 cm^3
• 极化性: 34.052395 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.57
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5