N-[(1-butylpiperidin-4-yl)methyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 681241
• 分子式: C18H30N6
• 平均质量: 330.471
• 单一同位素质量: 330.25319499
• SMILES: c12c(c(nc(n1)CC)NCC1CCN(CC1)CCCC)cnn2C
• Canonical SMILES: CCCCN1CCC(CC1)CNc1nc(CC)nc2c1cnn2C
• InChI: InChI=1S/C18H30N6/c1-4-6-9-24-10-7-14(8-11-24)12-19-17-15-13-20-23(3)18(15)22-16(5-2)21-17/h13-14H,4-12H2,1-3H3,(H,19,21,22)
• InChIKey: XOKVINMNDSIDDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-butylpiperidin-4-yl)methyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1-butylpiperidin-4-yl)methyl]-6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1-butyl-4-piperidinyl)methyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.368332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7956588
• LogD (pH = 7.4): 0.36304957
• Log P: 2.904285
• 摩尔折射率: 111.8073 cm^3
• 极化性: 37.91044 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.32
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7