1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(pent-2-yn-1-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 719986
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1(c2cc(ncn2)NCCO)CC(C(=O)O)CN(CC1)CC#CCC
• Canonical SMILES: OCCNc1ncnc(c1)N1CCN(CC(C1)C(=O)O)CC#CCC
• InChI: InChI=1S/C17H25N5O3/c1-2-3-4-6-21-7-8-22(12-14(11-21)17(24)25)16-10-15(18-5-9-23)19-13-20-16/h10,13-14,23H,2,5-9,11-12H2,1H3,(H,24,25)(H,18,19,20)
• InChIKey: DMVMTJABAVSXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(pent-2-yn-1-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(pent-2-yn-1-yl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-pent-2-yn-1-yl-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0573766
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.7148468
• LogD (pH = 7.4): -1.6597272
• Log P: -1.718915
• 摩尔折射率: 98.837 cm^3
• 极化性: 35.632236 Å^3
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.77
• LOG S: -5.32
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 8