1-(morpholine-4-carbonyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepan-6-ol

• ChemBase编号: 382018
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CN(C(=O)N2CCOCC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1cc[nH]2)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H22N6O3/c23-12-9-21(15-13-1-2-17-14(13)18-11-19-15)3-4-22(10-12)16(24)20-5-7-25-8-6-20/h1-2,11-12,23H,3-10H2,(H,17,18,19)
• InChIKey: LDZBFDNVGTUYBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholine-4-carbonyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-(morpholine-4-carbonyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepan-6-ol
• 别名: 1-(morpholin-4-ylcarbonyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.511235
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9273951
• LogD (pH = 7.4): -0.62905
• Log P: -0.442554
• 摩尔折射率: 92.3319 cm^3
• 极化性: 34.900333 Å^3
• 极化表面积: 97.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.16
• LOG S: -2.04
• 极化表面积: 97.82 Å^2
• 可自由旋转的化学键: 1