N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 724930
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: n12c(cc(nc1ccn2)c1ccncc1)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(c1cc(nc2n1ncc2)c1ccncc1)CCc1scnc1C
• InChI: InChI=1S/C18H18N6S/c1-13-16(25-12-20-13)6-10-23(2)18-11-15(14-3-7-19-8-4-14)22-17-5-9-21-24(17)18/h3-5,7-9,11-12H,6,10H2,1-2H3
• InChIKey: WZITVHHICROOFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): 2.5907288
• LogD (pH = 7.4): 2.601311
• Log P: 2.6014473
• 摩尔折射率: 109.1248 cm^3
• 极化性: 38.14263 Å^3
• 极化表面积: 59.21 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: 0
• Log P: 2.13
• LOG S: -3.57
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 5