[(3R,4R)-4-(azepan-1-ylmethyl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 828298
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C20H29N5O2/c1-15-18(10-21-19-6-7-22-25(15)19)20(27)24-12-16(17(13-24)14-26)11-23-8-4-2-3-5-9-23/h6-7,10,16-17,26H,2-5,8-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: KAXYOFDFHPFIDR-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9291167
• LogD (pH = 7.4): -1.8144611
• Log P: 0.49970704
• 摩尔折射率: 116.4089 cm^3
• 极化性: 39.78782 Å^3
• 极化表面积: 73.97 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: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4