N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-N-(oxolan-2-ylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 721327
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H35N5O2/c1-18-22(29-12-5-11-25-24(29)26-18)23(30)28(17-21-8-4-15-31-21)16-19-9-13-27(14-10-19)20-6-2-3-7-20/h5,11-12,19-21H,2-4,6-10,13-17H2,1H3
• InChIKey: PWMOZWZTZHSKAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-N-(oxolan-2-ylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-N-(oxolan-2-ylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-methyl-N-(tetrahydro-2-furanylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0372822
• LogD (pH = 7.4): -1.0832235
• Log P: 1.4173564
• 摩尔折射率: 123.0674 cm^3
• 极化性: 46.515854 Å^3
• 极化表面积: 62.97 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: 6
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.55
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6