ethyl 6-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase编号: 688687
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c12c(cnn1cc(cn2)CN1C[C@H]([C@@H](C1)N(C)C)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1ncc(c2)CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C19H29N5O2/c1-6-26-19(25)15-8-21-24-10-14(7-20-18(15)24)9-23-11-16(13(2)3)17(12-23)22(4)5/h7-8,10,13,16-17H,6,9,11-12H2,1-5H3/t16-,17+/m0/s1
• InChIKey: USAKEWADKOGJRR-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC传统名: ethyl 6-{[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate
• 别名: ethyl 6-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4755746
• LogD (pH = 7.4): -0.21839526
• Log P: 2.132412
• 摩尔折射率: 113.2419 cm^3
• 极化性: 39.401474 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.67
• LOG S: -1.39
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7