1,3,6-trimethyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 444542
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c12c(c(nc(n2)C)N[C@@H]2[C@@H](N3CCCCC3)COC2)c(nn1C)C
• Canonical SMILES: Cc1nc(N[C@H]2COC[C@@H]2N2CCCCC2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C17H26N6O/c1-11-15-16(18-12(2)19-17(15)22(3)21-11)20-13-9-24-10-14(13)23-7-5-4-6-8-23/h13-14H,4-10H2,1-3H3,(H,18,19,20)/t13-,14-/m0/s1
• InChIKey: DQQGWRFNSQVTBS-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6-trimethyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3,6-trimethyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3,6-trimethyl-N-[(3R*,4R*)-4-(1-piperidinyl)tetrahydro-3-furanyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.087717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3153608
• LogD (pH = 7.4): 0.48678324
• Log P: 1.3553725
• 摩尔折射率: 106.2052 cm^3
• 极化性: 35.953983 Å^3
• 极化表面积: 68.1 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: 1
• Log P: 2.12
• LOG S: -2.41
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 3