7,7-dimethyl-2-(morpholin-4-yl)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 467162
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc2c(C(NCc3cnccc3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: CC1(C)CC(NCc2cccnc2)c2c(C1)nc(nc2)N1CCOCC1
• InChI: InChI=1S/C20H27N5O/c1-20(2)10-17(22-13-15-4-3-5-21-12-15)16-14-23-19(24-18(16)11-20)25-6-8-26-9-7-25/h3-5,12,14,17,22H,6-11,13H2,1-2H3
• InChIKey: ANYGASZYQLTEBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-(morpholin-4-yl)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 7,7-dimethyl-2-(morpholin-4-yl)-N-(pyridin-3-ylmethyl)-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 7,7-dimethyl-2-(4-morpholinyl)-N-(3-pyridinylmethyl)-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): -0.6187428
• LogD (pH = 7.4): 1.077749
• Log P: 2.1329894
• 摩尔折射率: 102.6568 cm^3
• 极化性: 39.305275 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: 1.29
• LOG S: -3.51
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4