2-{[2-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)ethyl]amino}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 578863
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H29N5O2/c1-13-11-15(23)21-16(20-13)19-8-7-18-12-17(24)6-4-10-22-9-3-2-5-14(17)22/h11,14,18,24H,2-10,12H2,1H3,(H2,19,20,21,23)/t14-,17-/m1/s1
• InChIKey: LUKRKAVRIBDBEA-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)ethyl]amino}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{[2-({[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}amino)ethyl]amino}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{[2-({[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}amino)ethyl]amino}-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.000116
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -5.0013647
• LogD (pH = 7.4): -2.4224324
• Log P: -0.9850236
• 摩尔折射率: 94.691 cm^3
• 极化性: 36.367027 Å^3
• 极化表面积: 88.99 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: 4
• Log P: 0.72
• LOG S: -2.27
• 极化表面积: 93.28 Å^2
• 可自由旋转的化学键: 6