6-(aminomethyl)-2-(4-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 327467
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1([nH]c(=O)cc(n1)CN)c1ccc(CN(CC2Oc3c(C2)cccc3)C)cc1
• Canonical SMILES: NCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C22H24N4O2/c1-26(14-19-10-17-4-2-3-5-20(17)28-19)13-15-6-8-16(9-7-15)22-24-18(12-23)11-21(27)25-22/h2-9,11,19H,10,12-14,23H2,1H3,(H,24,25,27)
• InChIKey: VTKNZYYOIRMYBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-2-(4-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(aminomethyl)-2-(4-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-(aminomethyl)-2-(4-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}phenyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.296067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6088724
• LogD (pH = 7.4): -0.33417064
• Log P: 1.5820552
• 摩尔折射率: 111.1152 cm^3
• 极化性: 42.21199 Å^3
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.38
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 6