3-[methyl(2-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidin-4-yl)amino]propane-1,2-diol

• ChemBase编号: 405603
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(c1nc(N(CC(O)CO)C)ccn1)CC2
• Canonical SMILES: OCC(CN(c1ccnc(n1)N1CCC2(CC1)N(C)CCc1c2nc[nH]1)C)O
• InChI: InChI=1S/C19H29N7O2/c1-24(11-14(28)12-27)16-3-7-20-18(23-16)26-9-5-19(6-10-26)17-15(21-13-22-17)4-8-25(19)2/h3,7,13-14,27-28H,4-6,8-12H2,1-2H3,(H,21,22)
• InChIKey: NBYFIFVWAFBION-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl(2-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidin-4-yl)amino]propane-1,2-diol
• IUPAC传统名: 3-[methyl(2-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidin-4-yl)amino]propane-1,2-diol
• 别名: 3-{methyl[2-(5-methyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)pyrimidin-4-yl]amino}propane-1,2-diol

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.58
• LOG S: -1.51
• 极化表面积: 104.64 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 3
• LogD (pH = 5.5): -2.7939396
• LogD (pH = 7.4): -0.5180479
• Log P: -0.107753806
• 摩尔折射率: 109.9274 cm^3
• 极化性: 40.580868 Å^3
• 极化表面积: 104.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.91681
• 质子受体: 8