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

• ChemBase编号: 502419
• 分子式: C18H30N6S
• 平均质量: 362.536
• 单一同位素质量: 362.22526599
• SMILES: c12c(c(nn2C)C)sc(n1)NCC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C18H30N6S/c1-13-16-17(23(3)21-13)20-18(25-16)19-12-14-4-10-24(11-5-14)15-6-8-22(2)9-7-15/h14-15H,4-12H2,1-3H3,(H,19,20)
• InChIKey: JUTXJBUWXIRCHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.021911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7551143
• LogD (pH = 7.4): -1.5852891
• Log P: 1.354956
• 摩尔折射率: 116.213 cm^3
• 极化性: 40.116028 Å^3
• 极化表面积: 49.22 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: 2.63
• LOG S: -3.08
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 4