N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 456203
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCC1(CCNC1)O
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)NCC1(O)CNCC1
• InChI: InChI=1S/C13H17N5O2/c1-9-10(18-6-2-4-15-12(18)17-9)11(19)16-8-13(20)3-5-14-7-13/h2,4,6,14,20H,3,5,7-8H2,1H3,(H,16,19)
• InChIKey: KBRWBPBKUGUDIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.996623
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.482962
• LogD (pH = 7.4): -5.0759335
• Log P: -2.2495522
• 摩尔折射率: 74.7066 cm^3
• 极化性: 27.689835 Å^3
• 极化表面积: 91.55 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: 3
• Log P: -1.08
• LOG S: -1.6
• 极化表面积: 91.55 Å^2
• 可自由旋转的化学键: 3