1-(6-cyclopropylpyrimidin-4-yl)-4-(furan-3-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 600639
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)c2cocc2)CC(CN(c2cc(C3CC3)ncn2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc(c1)C1CC1)C(=O)c1cocc1
• InChI: InChI=1S/C17H20N4O3/c22-14-8-20(16-7-15(12-1-2-12)18-11-19-16)4-5-21(9-14)17(23)13-3-6-24-10-13/h3,6-7,10-12,14,22H,1-2,4-5,8-9H2
• InChIKey: JITCGGAOJXLPBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyclopropylpyrimidin-4-yl)-4-(furan-3-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(6-cyclopropylpyrimidin-4-yl)-4-(furan-3-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-(6-cyclopropylpyrimidin-4-yl)-4-(3-furoyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.480036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7980851
• LogD (pH = 7.4): 1.0959458
• Log P: 1.1015022
• 摩尔折射率: 88.9228 cm^3
• 极化性: 32.85262 Å^3
• 极化表面积: 82.7 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: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.85
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3