2-(3-{[methyl(oxan-4-ylmethyl)amino]methyl}phenyl)-6-(oxolan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 790461
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1c([nH]c(=O)cc1C1OCCC1)c1cc(CN(CC2CCOCC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nc(cc(=O)[nH]1)C1CCCO1)CC1CCOCC1
• InChI: InChI=1S/C22H29N3O3/c1-25(14-16-7-10-27-11-8-16)15-17-4-2-5-18(12-17)22-23-19(13-21(26)24-22)20-6-3-9-28-20/h2,4-5,12-13,16,20H,3,6-11,14-15H2,1H3,(H,23,24,26)
• InChIKey: UPYUNFZEUAUBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[methyl(oxan-4-ylmethyl)amino]methyl}phenyl)-6-(oxolan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{[methyl(oxan-4-ylmethyl)amino]methyl}phenyl)-6-(oxolan-2-yl)-3H-pyrimidin-4-one
• 别名: 2-(3-{[methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}phenyl)-6-(tetrahydrofuran-2-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.868461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4094634
• LogD (pH = 7.4): -0.12337717
• Log P: 1.0959296
• 摩尔折射率: 111.1816 cm^3
• 极化性: 42.194065 Å^3
• 极化表面积: 63.16 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: 1
• Log P: 0.84
• LOG S: -2.71
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6