2-methyl-6-{1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 828892
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: C(=O)([C@H]1N(CSC1)C)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: CN1CSC[C@H]1C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C15H22N4O2S/c1-10-16-12(7-14(20)17-10)11-3-5-19(6-4-11)15(21)13-8-22-9-18(13)2/h7,11,13H,3-6,8-9H2,1-2H3,(H,16,17,20)/t13-/m0/s1
• InChIKey: UTRKGOMBFFRJTB-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-(1-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}-4-piperidinyl)-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1231693
• LogD (pH = 7.4): 1.329148
• Log P: 1.3325344
• 摩尔折射率: 87.7052 cm^3
• 极化性: 33.692383 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.43
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2