2-cyclopropyl-5-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 859397
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2cnc(nc2)C2CC2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H24N6O/c29-22(19-12-25-20(26-13-19)17-3-4-17)28-10-1-2-18(15-28)21-24-9-11-27(21)14-16-5-7-23-8-6-16/h5-9,11-13,17-18H,1-4,10,14-15H2
• InChIKey: MCPQSGSPQFMOJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-cyclopropyl-5-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-cyclopropyl-5-({3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7133018
• LogD (pH = 7.4): 1.6302251
• Log P: 1.6624889
• 摩尔折射率: 110.0078 cm^3
• 极化性: 41.441467 Å^3
• 极化表面积: 76.8 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: -0.45
• LOG S: -1.66
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5