5-(2-{4-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase编号: 426206
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c12c(ncnc1CCN(C(=O)CC1NC(=O)CC1)CC2)NCCOC
• Canonical SMILES: COCCNc1ncnc2c1CCN(CC2)C(=O)CC1CCC(=O)N1
• InChI: InChI=1S/C17H25N5O3/c1-25-9-6-18-17-13-4-7-22(8-5-14(13)19-11-20-17)16(24)10-12-2-3-15(23)21-12/h11-12H,2-10H2,1H3,(H,21,23)(H,18,19,20)
• InChIKey: YQUAUHLJEVIJNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC传统名: 5-(2-{4-[(2-methoxyethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 5-(2-{4-[(2-methoxyethyl)amino]-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.762839
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.040178
• LogD (pH = 7.4): -0.9855843
• Log P: -0.98484063
• 摩尔折射率: 94.6422 cm^3
• 极化性: 35.327065 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: -1.74
• LOG S: -1.56
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6