2-cyclopentyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 733975
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(c2c(nc1C1CCCC1)CCNCC2)NCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CNc1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C18H26N6O2/c1-25-11-15-22-16(26-24-15)10-20-18-13-6-8-19-9-7-14(13)21-17(23-18)12-4-2-3-5-12/h12,19H,2-11H2,1H3,(H,20,21,23)
• InChIKey: ADNFHFPCMISOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-cyclopentyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopentyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 16.813848
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1190113
• LogD (pH = 7.4): 0.07762666
• Log P: 2.1992295
• 摩尔折射率: 100.8235 cm^3
• 极化性: 37.041878 Å^3
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.0
• LOG S: -1.66
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 6