6-methyl-2-[3-({methyl[2-(morpholin-4-yl)ethyl]amino}methyl)phenyl]-5-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 518673
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(=O)c(c(nc([nH]1)c1cc(CN(CCN2CCOCC2)C)ccc1)C)C(C)C
• Canonical SMILES: CN(Cc1cccc(c1)c1nc(C)c(c(=O)[nH]1)C(C)C)CCN1CCOCC1
• InChI: InChI=1S/C22H32N4O2/c1-16(2)20-17(3)23-21(24-22(20)27)19-7-5-6-18(14-19)15-25(4)8-9-26-10-12-28-13-11-26/h5-7,14,16H,8-13,15H2,1-4H3,(H,23,24,27)
• InChIKey: IBGPWRALVLEOIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[3-({methyl[2-(morpholin-4-yl)ethyl]amino}methyl)phenyl]-5-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-isopropyl-6-methyl-2-[3-({methyl[2-(morpholin-4-yl)ethyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 5-isopropyl-6-methyl-2-[3-({methyl[2-(4-morpholinyl)ethyl]amino}methyl)phenyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.178087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5966135
• LogD (pH = 7.4): 1.1166015
• Log P: 2.0048668
• 摩尔折射率: 114.9823 cm^3
• 极化性: 43.759995 Å^3
• 极化表面积: 57.17 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.53
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7