(3S,4S)-4-[(dimethylamino)methyl]-1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 788441
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1C[C@H]([C@H](CN(C)C)CC1)O
• Canonical SMILES: CN(C[C@@H]1CCN(C[C@H]1O)c1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C19H25N7O/c1-24(2)11-14-6-9-26(12-16(14)27)19-15-10-21-25(3)18(15)22-17(23-19)13-4-7-20-8-5-13/h4-5,7-8,10,14,16,27H,6,9,11-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: FUMGIGUVARBRPW-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[(dimethylamino)methyl]-1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-[(dimethylamino)methyl]-1-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-ol
• 别名: (3S*,4S*)-4-[(dimethylamino)methyl]-1-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.520977
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2149038
• LogD (pH = 7.4): -0.7623391
• Log P: 1.2412906
• 摩尔折射率: 127.4341 cm^3
• 极化性: 40.617935 Å^3
• 极化表面积: 83.2 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: 6
• 质子供体: 1
• Log P: -0.65
• LOG S: -1.63
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 4