1,3-dimethyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 489815
• 分子式: C18H29N5OS
• 平均质量: 363.52076
• 单一同位素质量: 363.20928157
• SMILES: c12c(c(nn2C)C)sc(n1)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCC1(CCCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C18H29N5OS/c1-14-15-16(22(2)21-14)20-17(25-15)19-13-18(7-5-3-4-6-8-18)23-9-11-24-12-10-23/h3-13H2,1-2H3,(H,19,20)
• InChIKey: NNVHWKKRVIGPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.363141
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6429035
• LogD (pH = 7.4): 2.3435717
• Log P: 2.808495
• 摩尔折射率: 113.0912 cm^3
• 极化性: 39.28974 Å^3
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.57
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 4