5-{[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}-3-(propan-2-yl)-1,2-oxazole

• ChemBase编号: 707774
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c2c(ncn1)CCN(Cc1cc(no1)C(C)C)CC2)N1CC=CC1
• Canonical SMILES: CC(c1noc(c1)CN1CCc2c(CC1)ncnc2N1CC=CC1)C
• InChI: InChI=1S/C19H25N5O/c1-14(2)18-11-15(25-22-18)12-23-9-5-16-17(6-10-23)20-13-21-19(16)24-7-3-4-8-24/h3-4,11,13-14H,5-10,12H2,1-2H3
• InChIKey: UIKWPPRONOEQNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}-3-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 5-{[4-(2,5-dihydropyrrol-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}-3-isopropyl-1,2-oxazole
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-[(3-isopropylisoxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5626103
• LogD (pH = 7.4): 2.2851024
• Log P: 2.7916095
• 摩尔折射率: 101.5685 cm^3
• 极化性: 36.938614 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -1.93
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4