4,6-dimethyl-1-(2-{[1-(morpholin-4-yl)propan-2-yl]amino}ethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 373529
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(CN1CCOCC1)C
• Canonical SMILES: CC(CN1CCOCC1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H26N4O2/c1-12-10-14(3)19(15(20)17-12)5-4-16-13(2)11-18-6-8-21-9-7-18/h10,13,16H,4-9,11H2,1-3H3
• InChIKey: DRAPGPNURGPHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-(2-{[1-(morpholin-4-yl)propan-2-yl]amino}ethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-(2-{[1-(morpholin-4-yl)propan-2-yl]amino}ethyl)pyrimidin-2-one
• 别名: 4,6-dimethyl-1-{2-[(1-methyl-2-morpholin-4-ylethyl)amino]ethyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2638865
• LogD (pH = 7.4): -1.7539033
• Log P: -0.11226688
• 摩尔折射率: 84.5079 cm^3
• 极化性: 32.342426 Å^3
• 极化表面积: 57.17 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: -0.65
• LOG S: -2.1
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6