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

• ChemBase编号: 441263
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN(CC2OCCC2)CC2CCC2)ccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1cccc(c1)CN(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C22H29N3O2/c1-16-11-21(26)24-22(23-16)19-8-3-7-18(12-19)14-25(13-17-5-2-6-17)15-20-9-4-10-27-20/h3,7-8,11-12,17,20H,2,4-6,9-10,13-15H2,1H3,(H,23,24,26)
• InChIKey: DKCAIJNCZNYBPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.85526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16862677
• LogD (pH = 7.4): 1.2948873
• Log P: 2.4813879
• 摩尔折射率: 109.1797 cm^3
• 极化性: 41.502888 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.74
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7