2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]-N,N-dimethyl-2-phenylacetamide

• ChemBase编号: 476029
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc(nc2c1CCCC2)N)NC(C(=O)N(C)C)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)Nc1nc(N)nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C18H23N5O/c1-23(2)17(24)15(12-8-4-3-5-9-12)21-16-13-10-6-7-11-14(13)20-18(19)22-16/h3-5,8-9,15H,6-7,10-11H2,1-2H3,(H3,19,20,21,22)
• InChIKey: OJPRQILKZCCCSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]-N,N-dimethyl-2-phenylacetamide
• IUPAC传统名: 2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]-N,N-dimethyl-2-phenylacetamide
• 别名: 2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]-N,N-dimethyl-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 14.719334
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.668919
• LogD (pH = 7.4): 1.991144
• Log P: 2.3478236
• 摩尔折射率: 96.9925 cm^3
• 极化性: 35.460236 Å^3
• 极化表面积: 84.14 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: 2.75
• LOG S: -3.83
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4