4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 356264
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(c(C(=O)O)cncn1)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: OC(=O)c1cncnc1N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C16H19N5O2/c22-16(23)14-10-18-12-19-15(14)21-6-2-5-20(7-8-21)11-13-3-1-4-17-9-13/h1,3-4,9-10,12H,2,5-8,11H2,(H,22,23)
• InChIKey: BINWAUDOMWCJAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid
• 别名: 4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.1881614
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9881176
• LogD (pH = 7.4): -1.943707
• Log P: -1.89609
• 摩尔折射率: 88.0918 cm^3
• 极化性: 32.564926 Å^3
• 极化表面积: 82.45 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: 0.37
• LOG S: -1.25
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4