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

• ChemBase编号: 764515
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(nc(cc(=O)[nH]1)C1CC1)c1c(CN(CCCC2OCCC2)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1c1nc(cc(=O)[nH]1)C1CC1)CCCC1CCCO1
• InChI: InChI=1S/C22H29N3O2/c1-25(12-4-7-18-8-5-13-27-18)15-17-6-2-3-9-19(17)22-23-20(16-10-11-16)14-21(26)24-22/h2-3,6,9,14,16,18H,4-5,7-8,10-13,15H2,1H3,(H,23,24,26)
• InChIKey: QQHGTSVBIGTFNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.769473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39004818
• LogD (pH = 7.4): 1.0746588
• Log P: 2.219062
• 摩尔折射率: 109.3401 cm^3
• 极化性: 41.503204 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.73
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8