1-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 656605
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(c2n(nc1)cccn2)CN(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cnn2c1nccc2)Cc1ccncc1
• InChI: InChI=1S/C19H24N6/c1-23-11-5-18(6-12-23)24(14-16-3-8-20-9-4-16)15-17-13-22-25-10-2-7-21-19(17)25/h2-4,7-10,13,18H,5-6,11-12,14-15H2,1H3
• InChIKey: KDKDKTMNSNXDSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: 1-methyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-N-(pyridin-4-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0134013
• LogD (pH = 7.4): -0.5928056
• Log P: 1.1279762
• 摩尔折射率: 110.2231 cm^3
• 极化性: 38.136982 Å^3
• 极化表面积: 49.56 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: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -0.23
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 5