2-amino-8-[2-(3-methylphenyl)pyrimidin-5-yl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 684098
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cnc(nc1)c1cccc(c1)C)sc(n2)N
• InChI: InChI=1S/C18H17N5OS/c1-10-3-2-4-11(5-10)17-21-7-12(8-22-17)13-6-15(24)20-9-14-16(13)25-18(19)23-14/h2-5,7-8,13H,6,9H2,1H3,(H2,19,23)(H,20,24)
• InChIKey: BBDAJNXIYYVRQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-[2-(3-methylphenyl)pyrimidin-5-yl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-[2-(3-methylphenyl)pyrimidin-5-yl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-[2-(3-methylphenyl)pyrimidin-5-yl]-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 13.49112
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4385781
• LogD (pH = 7.4): 2.454305
• Log P: 2.4545097
• 摩尔折射率: 107.7213 cm^3
• 极化性: 36.92392 Å^3
• 极化表面积: 93.79 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: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.27
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 2