2-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine

• ChemBase编号: 415317
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: n1c(c2c(nc1CN(CC1Oc3c(C1)cccc3)C)cccc2)NCc1oc(cc1)C
• Canonical SMILES: CN(Cc1nc(NCc2ccc(o2)C)c2c(n1)cccc2)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C25H26N4O2/c1-17-11-12-19(30-17)14-26-25-21-8-4-5-9-22(21)27-24(28-25)16-29(2)15-20-13-18-7-3-6-10-23(18)31-20/h3-12,20H,13-16H2,1-2H3,(H,26,27,28)
• InChIKey: HTXNTRFJXFBBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine
• IUPAC传统名: 2-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine
• 别名: 2-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}-N-[(5-methyl-2-furyl)methyl]-4-quinazolinamine

理论计算性质

JChem

• Acid pKa: 17.037462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7622316
• LogD (pH = 7.4): 4.6103544
• Log P: 4.6452603
• 摩尔折射率: 123.0464 cm^3
• 极化性: 47.463196 Å^3
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.93
• LOG S: -5.85
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 7