N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 674299
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](NC(=O)c2c(C)nc3n2cccn3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H23N5O2/c1-13-17(26-12-4-9-23-20(26)24-13)19(28)25-16-14-5-2-3-6-15(14)21(18(16)27)7-10-22-11-8-21/h2-6,9,12,16,18,22,27H,7-8,10-11H2,1H3,(H,25,28)/t16-,18+/m1/s1
• InChIKey: YQVZUCJLSSXUKY-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.341465
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.467813
• LogD (pH = 7.4): -2.5333362
• Log P: -0.27019426
• 摩尔折射率: 106.8885 cm^3
• 极化性: 40.1869 Å^3
• 极化表面积: 91.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.03
• LOG S: -2.83
• 极化表面积: 91.55 Å^2
• 可自由旋转的化学键: 2