1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]piperidin-4-amine

• ChemBase编号: 649866
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCC(CC1)NCCn1nccc1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCC(CC1)NCCn1cccn1
• InChI: InChI=1S/C21H27N7/c1-16-4-5-19(17(2)25-16)20-6-10-23-21(26-20)27-13-7-18(8-14-27)22-11-15-28-12-3-9-24-28/h3-6,9-10,12,18,22H,7-8,11,13-15H2,1-2H3
• InChIKey: DKWYIWMWIURLKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[2-(pyrazol-1-yl)ethyl]piperidin-4-amine
• 别名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9085474
• LogD (pH = 7.4): -0.5948601
• Log P: 1.788048
• 摩尔折射率: 122.036 cm^3
• 极化性: 43.28323 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.26
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6