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

• ChemBase编号: 629278
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cnc(nc2)c2ccncc2)CC1)CC1CC1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H24N6O/c29-22(19-13-25-20(26-14-19)17-3-7-23-8-4-17)27-10-5-18(6-11-27)21-24-9-12-28(21)15-16-1-2-16/h3-4,7-9,12-14,16,18H,1-2,5-6,10-11,15H2
• InChIKey: YHWVZWDOHPIDHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.95588756
• LogD (pH = 7.4): 1.6411374
• Log P: 1.6723101
• 摩尔折射率: 120.8787 cm^3
• 极化性: 42.199547 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: 0.31
• LOG S: -3.61
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5