1-[2-(dimethylamino)-4-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 658165
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1c(N2C[C@@H]([C@H](C2)O)OC(C)C)c2c(nc1N(C)C)CN(C(=O)C)CC2
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1nc(nc2c1CCN(C2)C(=O)C)N(C)C)C
• InChI: InChI=1S/C18H29N5O3/c1-11(2)26-16-10-23(9-15(16)25)17-13-6-7-22(12(3)24)8-14(13)19-18(20-17)21(4)5/h11,15-16,25H,6-10H2,1-5H3/t15-,16-/m0/s1
• InChIKey: CKPILKAQFLKDPP-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: (3S*,4S*)-1-[7-acetyl-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-4-isopropoxypyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.773342
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.33587882
• LogD (pH = 7.4): 0.8019809
• Log P: 0.81303287
• 摩尔折射率: 101.3149 cm^3
• 极化性: 37.701275 Å^3
• 极化表面积: 82.03 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: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.24
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4