3-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)(methyl)amino]-1-phenylpropan-1-ol

• ChemBase编号: 695167
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(nc(nc2c1CCCC2)N)N(CCC(c1ccccc1)O)C
• Canonical SMILES: Nc1nc(N(CCC(c2ccccc2)O)C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H24N4O/c1-22(12-11-16(23)13-7-3-2-4-8-13)17-14-9-5-6-10-15(14)20-18(19)21-17/h2-4,7-8,16,23H,5-6,9-12H2,1H3,(H2,19,20,21)
• InChIKey: AUYIRCKGCPNMQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)(methyl)amino]-1-phenylpropan-1-ol
• IUPAC传统名: 3-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)(methyl)amino]-1-phenylpropan-1-ol
• 别名: 3-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)(methyl)amino]-1-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.442485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3833379
• LogD (pH = 7.4): 2.6994474
• Log P: 3.082365
• 摩尔折射率: 94.6097 cm^3
• 极化性: 34.868828 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.45
• LOG S: -4.19
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5