(1-methoxypropan-2-yl)[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine

• ChemBase编号: 442387
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(COC)C
• Canonical SMILES: COCC(NCCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C15H25N3O/c1-11(10-19-3)16-9-8-15-17-12(2)13-6-4-5-7-14(13)18-15/h11,16H,4-10H2,1-3H3
• InChIKey: IANBDYAHPWRTQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methoxypropan-2-yl)[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine
• IUPAC传统名: (1-methoxypropan-2-yl)[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine
• 别名: (2-methoxy-1-methylethyl)[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1393738
• LogD (pH = 7.4): 0.34514588
• Log P: 2.019377
• 摩尔折射率: 77.2926 cm^3
• 极化性: 29.973288 Å^3
• 极化表面积: 47.04 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.53
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6