1-{1'-[2-(methylamino)pyrimidine-5-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 473084
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1cnc(nc1)NC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cnc(nc1)NC)nc[nH]2
• InChI: InChI=1S/C19H25N7O2/c1-3-15(27)26-7-4-14-16(24-12-23-14)19(26)5-8-25(9-6-19)17(28)13-10-21-18(20-2)22-11-13/h10-12H,3-9H2,1-2H3,(H,23,24)(H,20,21,22)
• InChIKey: XLGBIWCWFMOJHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349826
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3543102
• LogD (pH = 7.4): -0.9117569
• Log P: -0.89966136
• 摩尔折射率: 106.4656 cm^3
• 极化性: 38.987545 Å^3
• 极化表面积: 107.11 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: 2
• Log P: -1.32
• LOG S: -2.18
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 3