4-(3-phenylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 357015
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(nc(nc2c1CCCC2)N)N1CC(NCC1)c1ccccc1
• Canonical SMILES: Nc1nc(N2CCNC(C2)c2ccccc2)c2c(n1)CCCC2
• InChI: InChI=1S/C18H23N5/c19-18-21-15-9-5-4-8-14(15)17(22-18)23-11-10-20-16(12-23)13-6-2-1-3-7-13/h1-3,6-7,16,20H,4-5,8-12H2,(H2,19,21,22)
• InChIKey: VUCGFLOUDGHWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-phenylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-(3-phenylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-(3-phenylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 17.69017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2637725
• LogD (pH = 7.4): 1.7247697
• Log P: 3.176579
• 摩尔折射率: 94.2074 cm^3
• 极化性: 35.052876 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.04
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2