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

• ChemBase编号: 337642
• 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)NCC)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1cnc(nc1)NCC)nc[nH]2
• InChI: InChI=1S/C20H31N7/c1-3-8-27-9-5-17-18(25-15-24-17)20(27)6-10-26(11-7-20)14-16-12-22-19(21-4-2)23-13-16/h12-13,15H,3-11,14H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: LNYXWKFVOJHSCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-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-ethyl-5-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}pyrimidin-2-amine
• 别名: N-ethyl-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: 12.95504
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6618168
• LogD (pH = 7.4): 0.04212478
• Log P: 1.0524511
• 摩尔折射率: 111.2596 cm^3
• 极化性: 41.53749 Å^3
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -1.79
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 6