1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 487368
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c12n(c(CC(=O)N3CC(CC3)(CN(C)C)O)cn1)cccc2C
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)Cc1cnc2n1cccc2C)C
• InChI: InChI=1S/C17H24N4O2/c1-13-5-4-7-21-14(10-18-16(13)21)9-15(22)20-8-6-17(23,12-20)11-19(2)3/h4-5,7,10,23H,6,8-9,11-12H2,1-3H3
• InChIKey: PAHKGBCVRNQRIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 3-[(dimethylamino)methyl]-1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.983333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3186502
• LogD (pH = 7.4): -1.9777656
• Log P: -0.32835716
• 摩尔折射率: 90.5459 cm^3
• 极化性: 34.251312 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.81
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4