5-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-4-methyl-1,3-oxazole

• ChemBase编号: 755312
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(C(=O)N2CCc3c(nc(nc3CC2)C)N2CC=CC2)c(nco1)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CC=CC1)C(=O)c1ocnc1C
• InChI: InChI=1S/C18H21N5O2/c1-12-16(25-11-19-12)18(24)23-9-5-14-15(6-10-23)20-13(2)21-17(14)22-7-3-4-8-22/h3-4,11H,5-10H2,1-2H3
• InChIKey: HBWOCARPGDOMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-4-methyl-1,3-oxazole
• IUPAC传统名: 5-[4-(2,5-dihydropyrrol-1-yl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-4-methyl-1,3-oxazole
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-7-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-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): 0.84002125
• LogD (pH = 7.4): 1.1493068
• Log P: 1.1551149
• 摩尔折射率: 96.588 cm^3
• 极化性: 34.690266 Å^3
• 极化表面积: 75.36 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: -0.38
• LOG S: -2.66
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2