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

• ChemBase编号: 752085
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(N2C[C@@H]([C@H](C2)O)N2CCCC2)c2c(nc(n1)C)CN(C(=O)C)CC2
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1C[C@@H]([C@H](C1)O)N1CCCC1)C(=O)C
• InChI: InChI=1S/C18H27N5O2/c1-12-19-15-9-22(13(2)24)8-5-14(15)18(20-12)23-10-16(17(25)11-23)21-6-3-4-7-21/h16-17,25H,3-11H2,1-2H3/t16-,17-/m0/s1
• InChIKey: XSLJCUCVJMAXFE-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5098321
• LogD (pH = 7.4): -0.6554628
• Log P: 0.45144874
• 摩尔折射率: 96.9139 cm^3
• 极化性: 36.564495 Å^3
• 极化表面积: 72.8 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: 5
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.24
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2