N-[(5-methylfuran-2-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)quinazolin-4-amine

• ChemBase编号: 838795
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: n1c(c2c(nc1CN1Cc3c(CC1)cccc3)cccc2)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNc1nc(CN2CCc3c(C2)cccc3)nc2c1cccc2
• InChI: InChI=1S/C24H24N4O/c1-17-10-11-20(29-17)14-25-24-21-8-4-5-9-22(21)26-23(27-24)16-28-13-12-18-6-2-3-7-19(18)15-28/h2-11H,12-16H2,1H3,(H,25,26,27)
• InChIKey: NEOVFSINIPMMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)quinazolin-4-amine
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N-[(5-methyl-2-furyl)methyl]-4-quinazolinamine

理论计算性质

JChem

• Acid pKa: 17.037397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4087813
• LogD (pH = 7.4): 4.6180634
• Log P: 4.711747
• 摩尔折射率: 117.4366 cm^3
• 极化性: 44.965424 Å^3
• 极化表面积: 54.19 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: 4.89
• LOG S: -5.3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5