4-[2-(2-aminoethyl)quinazolin-4-yl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 708106
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(N2C(C(=O)N(Cc3cc(ccc3)C)CC2)C)nc(nc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc(N2CCN(C(=O)C2C)Cc2cccc(c2)C)c2c(n1)cccc2
• InChI: InChI=1S/C23H27N5O/c1-16-6-5-7-18(14-16)15-27-12-13-28(17(2)23(27)29)22-19-8-3-4-9-20(19)25-21(26-22)10-11-24/h3-9,14,17H,10-13,15,24H2,1-2H3
• InChIKey: DSUIEHPKRJZCTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-aminoethyl)quinazolin-4-yl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(2-aminoethyl)quinazolin-4-yl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[2-(2-aminoethyl)quinazolin-4-yl]-3-methyl-1-(3-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.64344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68872696
• LogD (pH = 7.4): 1.8342195
• Log P: 3.8328307
• 摩尔折射率: 116.105 cm^3
• 极化性: 45.226368 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.64
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5