N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 226509
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c12c(c(nn1C)C)c(C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)cc(n2)C
• Canonical SMILES: Cc1cc(C(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C20H29N5O/c1-13-11-16(18-14(2)23-24(3)19(18)22-13)20(26)21-12-15-7-6-10-25-9-5-4-8-17(15)25/h11,15,17H,4-10,12H2,1-3H3,(H,21,26)/t15-,17+/m0/s1
• InChIKey: IMDCKKSOKZOZEF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide

登记号

• PubChem SID: 164282419
• PubChem CID: 71753674

理论计算性质

• Acid pKa: 14.649557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0116136
• LogD (pH = 7.4): -0.65136933
• Log P: 1.3459269
• 摩尔折射率: 114.2254 cm^3
• 极化性: 39.69271 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds