3-{2-[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 544908
• 分子式: C14H19N7O4
• 平均质量: 349.34516
• 单一同位素质量: 349.14985212
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(CN(c2cc(ncn2)N)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc(c1)N)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C14H19N7O4/c15-10-3-11(18-8-17-10)19-1-2-20(6-9(22)5-19)13(24)7-21-12(23)4-16-14(21)25/h3,8-9,22H,1-2,4-7H2,(H,16,25)(H2,15,17,18)
• InChIKey: SDNLENOBVGMZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.789332
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -4.080167
• LogD (pH = 7.4): -2.7675273
• Log P: -2.563768
• 摩尔折射率: 88.1458 cm^3
• 极化性: 32.25015 Å^3
• 极化表面积: 144.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.92
• LOG S: -0.56
• 极化表面积: 144.99 Å^2
• 可自由旋转的化学键: 3