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

• ChemBase编号: 827715
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: n1c2c(c(nc1CNC(CN1CCN(CC1)C)C)C)CCCC2
• Canonical SMILES: CC(CN1CCN(CC1)C)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H31N5/c1-14(13-23-10-8-22(3)9-11-23)19-12-18-20-15(2)16-6-4-5-7-17(16)21-18/h14,19H,4-13H2,1-3H3
• InChIKey: DZQRVMPIIKBMHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl][1-(4-methylpiperazin-1-yl)propan-2-yl]amine
• IUPAC传统名: [(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl][1-(4-methylpiperazin-1-yl)propan-2-yl]amine
• 别名: 1-(4-methylpiperazin-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1088812
• LogD (pH = 7.4): 0.8193155
• Log P: 1.7758716
• 摩尔折射率: 95.6189 cm^3
• 极化性: 37.217278 Å^3
• 极化表面积: 44.29 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.25
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5