1,3-dimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 845553
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N(Cc1ccncc1)CC1CCCO1)C
• InChI: InChI=1S/C17H21N5OS/c1-12-15-16(21(2)20-12)19-17(24-15)22(11-14-4-3-9-23-14)10-13-5-7-18-8-6-13/h5-8,14H,3-4,9-11H2,1-2H3
• InChIKey: ICZCCYHDGBRNKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2917025
• LogD (pH = 7.4): 2.3997777
• Log P: 2.4013984
• 摩尔折射率: 105.438 cm^3
• 极化性: 36.139946 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -1.67
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5