methyl (2S,3S)-3-methyl-2-{[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}pentanoate

• ChemBase编号: 535978
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)N[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)Nc1nc(nc2c1CCNC2)c1cccnc1)C
• InChI: InChI=1S/C19H25N5O2/c1-4-12(2)16(19(25)26-3)23-18-14-7-9-21-11-15(14)22-17(24-18)13-6-5-8-20-10-13/h5-6,8,10,12,16,21H,4,7,9,11H2,1-3H3,(H,22,23,24)/t12-,16-/m0/s1
• InChIKey: WUUCLDWUTXAUHW-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-3-methyl-2-{[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}pentanoate
• IUPAC传统名: methyl (2S,3S)-3-methyl-2-{[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}pentanoate
• 别名: methyl N-(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-L-isoleucinate

理论计算性质

JChem

• Acid pKa: 19.579952
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0031500454
• LogD (pH = 7.4): 1.7637602
• Log P: 2.4912138
• 摩尔折射率: 111.4634 cm^3
• 极化性: 38.94586 Å^3
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.22
• LOG S: -1.83
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7