N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 818434
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n12c(cc(nc1ccn2)c1ccncc1)N(CC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CN(c1cc(nc2n1ncc2)c1ccncc1)C
• InChI: InChI=1S/C19H24N6/c1-23-12-4-3-5-16(23)14-24(2)19-13-17(15-6-9-20-10-7-15)22-18-8-11-21-25(18)19/h6-11,13,16H,3-5,12,14H2,1-2H3
• InChIKey: ZDQPOHSCNXQPJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-methyl-N-[(1-methyl-2-piperidinyl)methyl]-5-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.62869805
• LogD (pH = 7.4): 0.96116817
• Log P: 2.5944884
• 摩尔折射率: 109.8941 cm^3
• 极化性: 39.128582 Å^3
• 极化表面积: 49.56 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: 0
• Log P: 2.19
• LOG S: -2.52
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4