1,3-dimethyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 313784
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c12c(c(nn2C)C)sc(n1)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C18H25N5OS/c1-12-4-5-15(24-12)11-23-8-6-14(7-9-23)10-19-18-20-17-16(25-18)13(2)21-22(17)3/h4-5,14H,6-11H2,1-3H3,(H,19,20)
• InChIKey: YVNLMTVWLHPKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 15.021903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.674674
• LogD (pH = 7.4): 1.0460548
• Log P: 2.3124309
• 摩尔折射率: 112.9151 cm^3
• 极化性: 38.341503 Å^3
• 极化表面积: 59.12 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: 1
• Log P: 3.09
• LOG S: -3.45
• 极化表面积: 59.12 Å^2
• 可自由旋转的化学键: 5