N-({8-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase编号: 695311
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCC2(CC1)CCC(O2)CNC(=O)C)N
• InChI: InChI=1S/C19H29N5O2/c1-4-5-16-13(2)22-18(20)23-17(16)24-10-8-19(9-11-24)7-6-15(26-19)12-21-14(3)25/h4,15H,1,5-12H2,2-3H3,(H,21,25)(H2,20,22,23)
• InChIKey: NXVZQHYQUUIRGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC传统名: N-({8-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• 别名: N-{[8-(5-allyl-2-amino-6-methylpyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.206739
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5944938
• LogD (pH = 7.4): 0.63433015
• Log P: 1.20442
• 摩尔折射率: 103.9595 cm^3
• 极化性: 38.572483 Å^3
• 极化表面积: 93.37 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: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -3.73
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5