(2S,3R)-2-amino-1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-hydroxybutan-1-one

• ChemBase编号: 452740
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)[C@H]([C@H](O)C)N)CC2)N(C)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)N)O
• InChI: InChI=1S/C19H25N5O2/c1-12(25)16(20)19(26)24-10-9-14-15(11-24)21-17(22-18(14)23(2)3)13-7-5-4-6-8-13/h4-8,12,16,25H,9-11,20H2,1-3H3/t12-,16+/m1/s1
• InChIKey: MQRMLRVSXSLDPU-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-hydroxybutan-1-one
• IUPAC传统名: (2S,3R)-2-amino-1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-hydroxybutan-1-one
• 别名: (2R,3S)-3-amino-4-[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-4-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 14.705599
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7398064
• LogD (pH = 7.4): 1.016763
• Log P: 1.6466652
• 摩尔折射率: 112.2929 cm^3
• 极化性: 39.141716 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 1.5
• LOG S: -3.07
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4