2-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,4-diazepan-6-yl)acetic acid

• ChemBase编号: 708456
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(N2CC(CC(=O)O)CNCC2)c2c(ncn1)CCC2
• Canonical SMILES: OC(=O)CC1CNCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C14H20N4O2/c19-13(20)6-10-7-15-4-5-18(8-10)14-11-2-1-3-12(11)16-9-17-14/h9-10,15H,1-8H2,(H,19,20)
• InChIKey: SKZIEGLGNZDDIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,4-diazepan-6-yl)acetic acid
• IUPAC传统名: (1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,4-diazepan-6-yl)acetic acid
• 别名: [1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.781049
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0139265
• LogD (pH = 7.4): -1.7168632
• Log P: -1.717464
• 摩尔折射率: 76.2254 cm^3
• 极化性: 28.547031 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 0.35
• LOG S: -3.58
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3