1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 612954
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: O=C(c1nc2n(c1)cccn2)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H23N7O/c27-18(15-13-25-9-4-8-20-19(25)21-15)24-11-6-14(7-12-24)17-23-22-16-5-2-1-3-10-26(16)17/h4,8-9,13-14H,1-3,5-7,10-12H2
• InChIKey: XUPODMLEZXFKQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-4-piperidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.26734906
• LogD (pH = 7.4): 0.2678575
• Log P: 0.26786396
• 摩尔折射率: 104.132 cm^3
• 极化性: 37.61471 Å^3
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.14
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 2