N,N-dimethyl-5-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}pyrimidin-2-amine

• ChemBase编号: 594338
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1cnc(nc1)N(C)C)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1cnc(nc1)N(C)C)nc[nH]2
• InChI: InChI=1S/C18H27N7/c1-23(2)17-19-10-14(11-20-17)12-25-8-5-18(6-9-25)16-15(21-13-22-16)4-7-24(18)3/h10-11,13H,4-9,12H2,1-3H3,(H,21,22)
• InChIKey: OOAKOTVVIYRPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}pyrimidin-2-amine
• 别名: N,N-dimethyl-5-[(5-methyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.955637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5000777
• LogD (pH = 7.4): -0.6740244
• Log P: 0.45157853
• 摩尔折射率: 101.4732 cm^3
• 极化性: 37.853783 Å^3
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.27
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 3