3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine

• ChemBase编号: 683320
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1c(onc1CC(C)C)C1CN(c2c3c(ncn2)CCNCC3)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)c1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C19H28N6O/c1-13(2)10-17-23-19(26-24-17)14-4-3-9-25(11-14)18-15-5-7-20-8-6-16(15)21-12-22-18/h12-14,20H,3-11H2,1-2H3
• InChIKey: QBCFSSHKEGZVHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• IUPAC传统名: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• 别名: 4-[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.311467
• LogD (pH = 7.4): 0.889816
• Log P: 2.9756198
• 摩尔折射率: 103.2991 cm^3
• 极化性: 38.08552 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.71
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 4