6-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 584034
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n12c(=O)c(C(=O)N3C[C@@H]([C@H](C3)N)c3cc(OC)ccc3)c[nH]c1cc(n2)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C19H21N5O3/c1-11-6-17-21-8-14(19(26)24(17)22-11)18(25)23-9-15(16(20)10-23)12-4-3-5-13(7-12)27-2/h3-8,15-16,21H,9-10,20H2,1-2H3/t15-,16+/m1/s1
• InChIKey: VXLSVPPBCPFFBY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 6-{[(3R*,4S*)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.887989
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8246307
• LogD (pH = 7.4): -1.4886458
• Log P: -0.017193658
• 摩尔折射率: 100.5993 cm^3
• 极化性: 37.993355 Å^3
• 极化表面积: 102.48 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: 2
• Log P: -0.48
• LOG S: -2.78
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 3