dimethyl[(5-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}thiophen-3-yl)methyl]amine

• ChemBase编号: 474455
• 分子式: C19H29N5S
• 平均质量: 359.53206
• 单一同位素质量: 359.21436695
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1scc(c1)CN(C)C)CC2
• Canonical SMILES: CN(Cc1csc(c1)CN1CCC2(CC1)N(C)CCc1c2nc[nH]1)C
• InChI: InChI=1S/C19H29N5S/c1-22(2)11-15-10-16(25-13-15)12-24-8-5-19(6-9-24)18-17(20-14-21-18)4-7-23(19)3/h10,13-14H,4-9,11-12H2,1-3H3,(H,20,21)
• InChIKey: DTBDSINJEWPYFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}thiophen-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}thiophen-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-{5-[(5-methyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)methyl]-3-thienyl}methanamine

理论计算性质

JChem

• Acid pKa: 12.955679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.91188
• LogD (pH = 7.4): -0.86859256
• Log P: 1.4425372
• 摩尔折射率: 105.8669 cm^3
• 极化性: 40.521564 Å^3
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.58
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 4