2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 624490
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)CN1[C@@H]3C[C@H](C1)CC3)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)N(C)C)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H30N6O/c1-22(2)18-15-7-8-24(11-16(15)20-19(21-18)23(3)4)17(26)12-25-10-13-5-6-14(25)9-13/h13-14H,5-12H2,1-4H3/t13-,14+/m1/s1
• InChIKey: NXEWDQALADOOGA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]-N,N,N',N'-tetramethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3664289
• LogD (pH = 7.4): 0.77781343
• Log P: 1.5217899
• 摩尔折射率: 105.4215 cm^3
• 极化性: 38.986973 Å^3
• 极化表面积: 55.81 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: 0
• Log P: 2.54
• LOG S: -3.98
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4