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

• ChemBase编号: 576731
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)N[C@H]1[C@@H]2C[C@H](C1)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N[C@@H]1C[C@H]2C[C@@H]1CC2)N(C)C
• InChI: InChI=1S/C18H27N5O/c1-11(24)23-7-6-14-16(10-23)20-18(22(2)3)21-17(14)19-15-9-12-4-5-13(15)8-12/h12-13,15H,4-10H2,1-3H3,(H,19,20,21)/t12-,13+,15-/m1/s1
• InChIKey: XVXITDBMCWZLLO-VNHYZAJKSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]amino}-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-ylamino]-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-N~4~-[(1S*,2R*,4R*)-bicyclo[2.2.1]hept-2-yl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.365005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1661994
• LogD (pH = 7.4): 1.7213495
• Log P: 1.7364204
• 摩尔折射率: 96.8367 cm^3
• 极化性: 35.620132 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.39
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3