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

• ChemBase编号: 372973
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(Cc1cnc(nc1)N(C)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1cnc(nc1)N(C)C)nc[nH]2
• InChI: InChI=1S/C20H31N7/c1-4-8-27-9-5-17-18(24-15-23-17)20(27)6-10-26(11-7-20)14-16-12-21-19(22-13-16)25(2)3/h12-13,15H,4-11,14H2,1-3H3,(H,23,24)
• InChIKey: KFESRYACYKNGAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{5-propyl-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-propyl-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-propyl-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: 12.955425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.382951
• LogD (pH = 7.4): 0.32090917
• Log P: 1.3309089
• 摩尔折射率: 110.7458 cm^3
• 极化性: 41.537193 Å^3
• 极化表面积: 64.18 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: 1
• Log P: 1.38
• LOG S: -2.06
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 5