7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 331451
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: n1c(cc(nc1N)N1CCN(CC1)C)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)N1CCCC2(C1)CN(C(=O)O2)C
• InChI: InChI=1S/C17H27N7O2/c1-21-6-8-23(9-7-21)13-10-14(20-15(18)19-13)24-5-3-4-17(12-24)11-22(2)16(25)26-17/h10H,3-9,11-12H2,1-2H3,(H2,18,19,20)
• InChIKey: RYGUJZFQOPKJDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[2-amino-6-(4-methyl-1-piperazinyl)-4-pyrimidinyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.952637
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5856807
• LogD (pH = 7.4): 0.8917432
• Log P: 1.2343562
• 摩尔折射率: 101.9487 cm^3
• 极化性: 37.183228 Å^3
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.36
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 2