2-{2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 617486
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C20H25N5O3/c26-19(27)15-4-6-21-18(12-15)17-5-7-22-20(23-17)25-10-3-11-28-16(14-25)13-24-8-1-2-9-24/h4-7,12,16H,1-3,8-11,13-14H2,(H,26,27)
• InChIKey: WJHFAUIRERRIBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6252627
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.71252817
• LogD (pH = 7.4): -0.73120207
• Log P: -0.70988786
• 摩尔折射率: 105.7586 cm^3
• 极化性: 41.24572 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.88
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 5