4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 716860
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H24N6O/c1-14-17(26-9-2-7-22-20(26)23-14)19(27)24-10-5-16(6-11-24)18-21-8-12-25(18)13-15-3-4-15/h2,7-9,12,15-16H,3-6,10-11,13H2,1H3
• InChIKey: AJVCAUPSCNZBLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• 别名: 3-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-methylimidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24521896
• LogD (pH = 7.4): 0.40469038
• Log P: 0.43520883
• 摩尔折射率: 104.1608 cm^3
• 极化性: 38.471916 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.56
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4