2-{5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}benzoic acid

• ChemBase编号: 722947
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(c2c(C(=O)O)cccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1ccccc1C(=O)O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H21N5O3/c28-20(26-11-4-12-27(14-13-26)22-23-9-3-10-24-22)16-7-8-19(25-15-16)17-5-1-2-6-18(17)21(29)30/h1-3,5-10,15H,4,11-14H2,(H,29,30)
• InChIKey: ACOUJEOTVUJAGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}benzoic acid
• IUPAC传统名: 2-{5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}benzoic acid
• 别名: 2-{5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]pyridin-2-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6549067
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.21238315
• LogD (pH = 7.4): -1.1039538
• Log P: 1.6735308
• 摩尔折射率: 112.8176 cm^3
• 极化性: 42.96795 Å^3
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -3.09
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 4