1-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 831463
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1c(N2C[C@@H]3N[C@H](C2)CC3)c2c(nc1N(C)C)CN(C(=O)C)CC2
• Canonical SMILES: CN(c1nc2CN(CCc2c(n1)N1C[C@@H]2CC[C@H](C1)N2)C(=O)C)C
• InChI: InChI=1S/C17H26N6O/c1-11(24)22-7-6-14-15(10-22)19-17(21(2)3)20-16(14)23-8-12-4-5-13(9-23)18-12/h12-13,18H,4-10H2,1-3H3/t12-,13+
• InChIKey: HNWOWGDIRXEWFG-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-4-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-yl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8407693
• LogD (pH = 7.4): -1.4964925
• Log P: 0.8181215
• 摩尔折射率: 95.0771 cm^3
• 极化性: 35.31075 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.1
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2