methyl 2-{1-[(4-{[(3,4-dimethoxyphenyl)methyl](methyl)amino}quinazolin-2-yl)methyl]-3-oxopiperazin-2-yl}acetate

• ChemBase编号: 566503
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c1(nc(nc2c1cccc2)CN1C(C(=O)NCC1)CC(=O)OC)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1nc2ccccc2c(n1)N(Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C26H31N5O5/c1-30(15-17-9-10-21(34-2)22(13-17)35-3)25-18-7-5-6-8-19(18)28-23(29-25)16-31-12-11-27-26(33)20(31)14-24(32)36-4/h5-10,13,20H,11-12,14-16H2,1-4H3,(H,27,33)
• InChIKey: GJUSIFJBUTUCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[(4-{[(3,4-dimethoxyphenyl)methyl](methyl)amino}quinazolin-2-yl)methyl]-3-oxopiperazin-2-yl}acetate
• IUPAC传统名: methyl 2-{1-[(4-{[(3,4-dimethoxyphenyl)methyl](methyl)amino}quinazolin-2-yl)methyl]-3-oxopiperazin-2-yl}acetate
• 别名: methyl [1-({4-[(3,4-dimethoxybenzyl)(methyl)amino]-2-quinazolinyl}methyl)-3-oxo-2-piperazinyl]acetate

理论计算性质

JChem

• Acid pKa: 13.814885
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.749243
• LogD (pH = 7.4): 2.7651973
• Log P: 2.7654047
• 摩尔折射率: 135.2679 cm^3
• 极化性: 53.00218 Å^3
• 极化表面积: 106.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.13
• LOG S: -2.34
• 极化表面积: 106.12 Å^2
• 可自由旋转的化学键: 7