3,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 725314
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c12c(c(nc(n1)C)NCc1nc3c(s1)CCCC3)c(no2)C
• Canonical SMILES: Cc1nc(NCc2nc3c(s2)CCCC3)c2c(n1)onc2C
• InChI: InChI=1S/C15H17N5OS/c1-8-13-14(17-9(2)18-15(13)21-20-8)16-7-12-19-10-5-3-4-6-11(10)22-12/h3-7H2,1-2H3,(H,16,17,18)
• InChIKey: YHQQDTBXJPVZEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.071962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7995844
• LogD (pH = 7.4): 2.8001447
• Log P: 2.800152
• 摩尔折射率: 86.3123 cm^3
• 极化性: 31.77901 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 2.74
• LOG S: -4.72
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 3