2-(cyclopent-2-en-1-yl)-1-{4-[(1,2-oxazol-3-ylmethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one

• ChemBase编号: 366169
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(ncnc1CCN(C(=O)CC1C=CCC1)CC2)NCc1nocc1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NCc1nocc1)CC1C=CCC1
• InChI: InChI=1S/C19H23N5O2/c25-18(11-14-3-1-2-4-14)24-8-5-16-17(6-9-24)21-13-22-19(16)20-12-15-7-10-26-23-15/h1,3,7,10,13-14H,2,4-6,8-9,11-12H2,(H,20,21,22)
• InChIKey: YNKWKABSEOILFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-2-en-1-yl)-1-{4-[(1,2-oxazol-3-ylmethyl)amino]-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-{4-[(1,2-oxazol-3-ylmethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethanone
• 别名: 7-(cyclopent-2-en-1-ylacetyl)-N-(isoxazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2581977
• LogD (pH = 7.4): 1.3090497
• Log P: 1.3097391
• 摩尔折射率: 101.3556 cm^3
• 极化性: 36.876945 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.023678

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.04
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5