N-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 747547
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H29N5/c1-14-12-15(2)24-20-18(14)19(22-13-23-20)21-9-8-16-6-5-11-25-10-4-3-7-17(16)25/h12-13,16-17H,3-11H2,1-2H3,(H,21,22,23,24)/t16-,17+/m0/s1
• InChIKey: PITNJLSCRBWUBL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-{2-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]ethyl}pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.145372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3095264
• LogD (pH = 7.4): 0.9841446
• Log P: 3.0865307
• 摩尔折射率: 105.0387 cm^3
• 极化性: 39.488304 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -3.6
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4