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

• ChemBase编号: 517595
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nc2c(C(NC(=O)C(N)(C)C)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(C(N)(C)C)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C18H29N5O2/c1-17(2)9-13(21-15(24)18(3,4)19)12-11-20-16(22-14(12)10-17)23-5-7-25-8-6-23/h11,13H,5-10,19H2,1-4H3,(H,21,24)
• InChIKey: JJWBDVFHMCXMGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.550017
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6983119
• LogD (pH = 7.4): -0.16938333
• Log P: 1.0898553
• 摩尔折射率: 97.4372 cm^3
• 极化性: 37.360744 Å^3
• 极化表面积: 93.37 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: 1.92
• LOG S: -3.37
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3