N-(1-cycloheptylpiperidin-3-yl)-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide

• ChemBase编号: 729415
• 分子式: C22H34N6O
• 平均质量: 398.54496
• 单一同位素质量: 398.27940974
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NC1CN(C3CCCCCC3)CCC1)C)ncn2
• Canonical SMILES: O=C(NC1CCCN(C1)C1CCCCCC1)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C22H34N6O/c1-16-20(17(2)28-22(25-16)23-15-24-28)11-12-21(29)26-18-8-7-13-27(14-18)19-9-5-3-4-6-10-19/h15,18-19H,3-14H2,1-2H3,(H,26,29)
• InChIKey: RSRUNYLURWKAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.531297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6245608
• LogD (pH = 7.4): 0.6283997
• Log P: 2.7705827
• 摩尔折射率: 126.8191 cm^3
• 极化性: 43.944782 Å^3
• 极化表面积: 75.42 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: 6
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.11
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5