2-(carbamoylamino)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide

• ChemBase编号: 379925
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: C(=O)(NCC(=O)N(Cc1c2c(cncc2)ccc1)C)N
• Canonical SMILES: NC(=O)NCC(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C14H16N4O2/c1-18(13(19)8-17-14(15)20)9-11-4-2-3-10-7-16-6-5-12(10)11/h2-7H,8-9H2,1H3,(H3,15,17,20)
• InChIKey: CJBJEMZVCJAOCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-(carbamoylamino)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-(5-isoquinolinylmethyl)-N~1~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 14.879509
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.63506895
• LogD (pH = 7.4): -0.52710676
• Log P: -0.52548754
• 摩尔折射率: 74.6454 cm^3
• 极化性: 29.690132 Å^3
• 极化表面积: 88.32 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: 3
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.12
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4