1-(4-methoxyphenyl)-4-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)pyrrolidin-2-one

• ChemBase编号: 648910
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)CC(Nc2c3c(ncn2)CCNCC3)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H23N5O2/c1-26-15-4-2-14(3-5-15)24-11-13(10-18(24)25)23-19-16-6-8-20-9-7-17(16)21-12-22-19/h2-5,12-13,20H,6-11H2,1H3,(H,21,22,23)
• InChIKey: GEIWFUJSMJGQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ylamino}pyrrolidin-2-one
• 别名: 1-(4-methoxyphenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.458742
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.405824
• LogD (pH = 7.4): -1.3049333
• Log P: 0.77762794
• 摩尔折射率: 100.306 cm^3
• 极化性: 37.635292 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 0.61
• LOG S: -2.3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4