N,N-dimethyl-4-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)butanamide

• ChemBase编号: 771694
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(c2c(nc(nc2)NCCCC(=O)N(C)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N(C)C)CCCNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C18H23N5O/c1-22(2)17(24)9-6-11-19-18-20-13-16-15(21-18)10-12-23(16)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,19,20,21)
• InChIKey: MPVUWJNUNGRQEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)butanamide
• IUPAC传统名: N,N-dimethyl-4-({5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)butanamide
• 别名: N,N-dimethyl-4-[(5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 17.8508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5674473
• LogD (pH = 7.4): 1.5785367
• Log P: 1.5786802
• 摩尔折射率: 96.1314 cm^3
• 极化性: 35.542038 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.4
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6