6-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 720547
• 分子式: C19H30N6O3
• 平均质量: 390.4799
• 单一同位素质量: 390.23793885
• SMILES: c12c(c(=O)[nH]c(n1)CN1C[C@H]([C@@H](N3CCOCC3)CC1)CCCO)cnn2C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H30N6O3/c1-23-18-15(11-20-23)19(27)22-17(21-18)13-24-5-4-16(14(12-24)3-2-8-26)25-6-9-28-10-7-25/h11,14,16,26H,2-10,12-13H2,1H3,(H,21,22,27)/t14-,16+/m1/s1
• InChIKey: MIEOMIXDBPNLTN-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• 别名: 6-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methyl}-1-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.077299
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.903375
• LogD (pH = 7.4): -2.057391
• Log P: -1.4236717
• 摩尔折射率: 119.0483 cm^3
• 极化性: 40.460587 Å^3
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.61
• LOG S: -1.98
• 极化表面积: 99.51 Å^2
• 可自由旋转的化学键: 6