4-({4-[(3-methoxypropyl)amino]-6-methylquinazolin-2-yl}methyl)piperazine-1-carbaldehyde

• ChemBase编号: 530750
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(c2c(nc1CN1CCN(C=O)CC1)ccc(c2)C)NCCCOC
• Canonical SMILES: COCCCNc1nc(CN2CCN(CC2)C=O)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H27N5O2/c1-15-4-5-17-16(12-15)19(20-6-3-11-26-2)22-18(21-17)13-23-7-9-24(14-25)10-8-23/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,20,21,22)
• InChIKey: DVJDHQHHUGAIKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(3-methoxypropyl)amino]-6-methylquinazolin-2-yl}methyl)piperazine-1-carbaldehyde
• IUPAC传统名: 4-({4-[(3-methoxypropyl)amino]-6-methylquinazolin-2-yl}methyl)piperazine-1-carbaldehyde
• 别名: 4-({4-[(3-methoxypropyl)amino]-6-methyl-2-quinazolinyl}methyl)-1-piperazinecarbaldehyde

理论计算性质

Provided by Chembridge

• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -1.93

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4709525
• LogD (pH = 7.4): 1.5530509
• Log P: 1.5542045
• 摩尔折射率: 104.1421 cm^3
• 极化性: 40.058743 Å^3
• 极化表面积: 70.59 Å^2