2-(furan-2-yl)-5-{1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}pyrimidine

• ChemBase编号: 628624
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: n1n(cc(n1)c1cnc(nc1)c1occc1)C1CN(Cc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cn1)CN1CCCC(C1)n1nnc(c1)c1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H21N7O/c1-4-16(10-22-7-1)13-27-8-2-5-18(14-27)28-15-19(25-26-28)17-11-23-21(24-12-17)20-6-3-9-29-20/h1,3-4,6-7,9-12,15,18H,2,5,8,13-14H2
• InChIKey: APAGCYPJWNFHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-{1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-{1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1,2,3-triazol-4-yl}pyrimidine
• 别名: 2-(2-furyl)-5-{1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.41362014
• LogD (pH = 7.4): 1.3779142
• Log P: 2.2658188
• 摩尔折射率: 130.2349 cm^3
• 极化性: 43.05315 Å^3
• 极化表面积: 85.76 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: 7
• 质子供体: 0
• Log P: 0.89
• LOG S: -0.48
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5