N,N-dimethyl-4-[2-(morpholin-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 523508
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c(nc2c(c1c1c(CN3CCOCC3)cccc1)CCCC2)N(C)C
• Canonical SMILES: CN(c1nc2CCCCc2c(n1)c1ccccc1CN1CCOCC1)C
• InChI: InChI=1S/C21H28N4O/c1-24(2)21-22-19-10-6-5-9-18(19)20(23-21)17-8-4-3-7-16(17)15-25-11-13-26-14-12-25/h3-4,7-8H,5-6,9-15H2,1-2H3
• InChIKey: AYOHSAXIMMARHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[2-(morpholin-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: N,N-dimethyl-4-[2-(morpholin-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: N,N-dimethyl-4-[2-(morpholin-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.412081
• LogD (pH = 7.4): 3.7754643
• Log P: 3.9187076
• 摩尔折射率: 106.5367 cm^3
• 极化性: 41.51308 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.93
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4