6-[1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 399746
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1c(sc2c1c(cc(C(=O)N1CCC(c3cc(ncn3)O)CC1)c2)C)N
• Canonical SMILES: Oc1ncnc(c1)C1CCN(CC1)C(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C18H19N5O2S/c1-10-6-12(7-14-16(10)22-18(19)26-14)17(25)23-4-2-11(3-5-23)13-8-15(24)21-9-20-13/h6-9,11H,2-5H2,1H3,(H2,19,22)(H,20,21,24)
• InChIKey: FJRRZVCHVVLKEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 6-{1-[(2-amino-4-methyl-1,3-benzothiazol-6-yl)carbonyl]piperidin-4-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.725289
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5168345
• LogD (pH = 7.4): 2.5482264
• Log P: 2.5486639
• 摩尔折射率: 100.5618 cm^3
• 极化性: 38.255096 Å^3
• 极化表面积: 105.23 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: 2
• Log P: -0.23
• LOG S: -3.01
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 2