3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 834442
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1CCC(c3n(ccn3)CC)CC1)C)ncn2
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C20H27N7O/c1-4-25-12-9-21-19(25)16-7-10-26(11-8-16)18(28)6-5-17-14(2)24-20-22-13-23-27(20)15(17)3/h9,12-13,16H,4-8,10-11H2,1-3H3
• InChIKey: KGRQXYBAOMCVRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 6-{3-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43848366
• LogD (pH = 7.4): 1.0901905
• Log P: 1.1209915
• 摩尔折射率: 119.7073 cm^3
• 极化性: 40.28405 Å^3
• 极化表面积: 81.21 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: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.53
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 5