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

• ChemBase编号: 414625
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1(c(=O)cccc1)CC(=O)N1CCc2c(ncnc2CC1)NCCOC
• Canonical SMILES: COCCNc1ncnc2c1CCN(CC2)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C18H23N5O3/c1-26-11-7-19-18-14-5-9-22(10-6-15(14)20-13-21-18)17(25)12-23-8-3-2-4-16(23)24/h2-4,8,13H,5-7,9-12H2,1H3,(H,19,20,21)
• InChIKey: KPKTUVKTZBFAKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.285295
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.51681036
• LogD (pH = 7.4): -0.46221668
• Log P: -0.46147317
• 摩尔折射率: 100.9567 cm^3
• 极化性: 36.665012 Å^3
• 极化表面积: 87.66 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: 1
• Log P: -0.2
• LOG S: -2.94
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6