4-cyclopentyl-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 372337
• 分子式: C23H28N6
• 平均质量: 388.50862
• 单一同位素质量: 388.23754493
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2nc(C3CCCC3)ccn2)CCC1
• Canonical SMILES: C1CCC(C1)c1ccnc(n1)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C23H28N6/c1-2-7-18(6-1)21-10-12-26-23(27-21)29-14-5-8-19(16-29)22-25-13-15-28(22)17-20-9-3-4-11-24-20/h3-4,9-13,15,18-19H,1-2,5-8,14,16-17H2
• InChIKey: OLVPAYQNVFQXBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8560092
• LogD (pH = 7.4): 3.7756848
• Log P: 3.8790221
• 摩尔折射率: 114.1575 cm^3
• 极化性: 43.34441 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.72
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5