2-(cyclopent-2-en-1-yl)-1-[2-methyl-4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 704860
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)CC1C=CCC1)CC2)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2N1CCOCC1)C)CC1C=CCC1
• InChI: InChI=1S/C20H28N4O2/c1-15-21-18-7-9-23(19(25)14-16-4-2-3-5-16)8-6-17(18)20(22-15)24-10-12-26-13-11-24/h2,4,16H,3,5-14H2,1H3
• InChIKey: ZXRBYCLPDIZBPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-2-en-1-yl)-1-[2-methyl-4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 2-(cyclopent-2-en-1-yl)-1-[2-methyl-4-(morpholin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 7-(cyclopent-2-en-1-ylacetyl)-2-methyl-4-morpholin-4-yl-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): 1.8381917
• LogD (pH = 7.4): 2.160334
• Log P: 2.166492
• 摩尔折射率: 103.7569 cm^3
• 极化性: 38.53858 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.02
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3