7,7-dimethyl-N-[(6-methylpyridin-2-yl)methyl]-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 763149
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nc2c(C(NCc3nc(ccc3)C)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: Cc1cccc(n1)CNC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C21H29N5O/c1-15-5-4-6-16(24-15)13-22-18-11-21(2,3)12-19-17(18)14-23-20(25-19)26-7-9-27-10-8-26/h4-6,14,18,22H,7-13H2,1-3H3
• InChIKey: NYWSUDOWIWTGCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-N-[(6-methylpyridin-2-yl)methyl]-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 7,7-dimethyl-N-[(6-methylpyridin-2-yl)methyl]-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 7,7-dimethyl-N-[(6-methyl-2-pyridinyl)methyl]-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20077626
• LogD (pH = 7.4): 1.8846072
• Log P: 2.3458316
• 摩尔折射率: 106.7261 cm^3
• 极化性: 41.07139 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.34
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4