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

• ChemBase编号: 855502
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NC1CN(CCc3ccccc3)CCC1)C)ncn2
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C23H30N6O/c1-17-21(18(2)29-23(26-17)24-16-25-29)10-11-22(30)27-20-9-6-13-28(15-20)14-12-19-7-4-3-5-8-19/h3-5,7-8,16,20H,6,9-15H2,1-2H3,(H,27,30)
• InChIKey: ALHTUPJKXZVCSH-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}-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• 别名: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[1-(2-phenylethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.496094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31147867
• LogD (pH = 7.4): 1.4444461
• Log P: 2.539878
• 摩尔折射率: 130.5715 cm^3
• 极化性: 44.980576 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.12
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 7