2-{[2-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)ethyl]amino}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 500504
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C16H26N4O3/c1-12-10-14(21)20-15(19-12)18-6-5-17-13-2-7-23-16(11-13)3-8-22-9-4-16/h10,13,17H,2-9,11H2,1H3,(H2,18,19,20,21)
• InChIKey: DQDCIGPERRJPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)ethyl]amino}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[(2-{1,9-dioxaspiro[5.5]undecan-4-ylamino}ethyl)amino]-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{[2-(1,9-dioxaspiro[5.5]undec-4-ylamino)ethyl]amino}-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.676413
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8900344
• LogD (pH = 7.4): -2.410104
• Log P: -1.3508874
• 摩尔折射率: 88.3072 cm^3
• 极化性: 33.786797 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.34
• LOG S: -2.39
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 5