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

• ChemBase编号: 567605
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)[C@@H](N)CCCCO)CC2)N(C)C
• Canonical SMILES: OCCCC[C@@H](C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)N
• InChI: InChI=1S/C21H29N5O2/c1-25(2)20-16-11-12-26(21(28)17(22)10-6-7-13-27)14-18(16)23-19(24-20)15-8-4-3-5-9-15/h3-5,8-9,17,27H,6-7,10-14,22H2,1-2H3/t17-/m0/s1
• InChIKey: DZUZFQPOSDRYAZ-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.8439
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.57927465
• LogD (pH = 7.4): 1.1365048
• Log P: 2.205009
• 摩尔折射率: 121.9851 cm^3
• 极化性: 42.825344 Å^3
• 极化表面积: 95.58 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: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.91
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 7