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

• ChemBase编号: 858820
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(c2c(ncn1)CCNCC2)NC1CC(=O)N(C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C15H23N5O2/c1-22-7-6-20-9-11(8-14(20)21)19-15-12-2-4-16-5-3-13(12)17-10-18-15/h10-11,16H,2-9H2,1H3,(H,17,18,19)
• InChIKey: GGGLBDLDIUXXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ylamino}pyrrolidin-2-one
• 别名: 1-(2-methoxyethyl)-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: 18.83518
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9530902
• LogD (pH = 7.4): -2.8521993
• Log P: -0.7696347
• 摩尔折射率: 85.1087 cm^3
• 极化性: 31.77768 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.98
• LOG S: -1.9
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5