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

• ChemBase编号: 316675
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)[C@@H](NC)[C@@H](CC)C)CC2)N(C)C
• Canonical SMILES: CN[C@H](C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)[C@@H](CC)C
• InChI: InChI=1S/C22H31N5O/c1-6-15(2)19(23-3)22(28)27-13-12-17-18(14-27)24-20(25-21(17)26(4)5)16-10-8-7-9-11-16/h7-11,15,19,23H,6,12-14H2,1-5H3/t15-,19+/m1/s1
• InChIKey: LNZGEQLJWSFOAX-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-(methylamino)pentan-1-one
• IUPAC传统名: (2S,3R)-1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-(methylamino)pentan-1-one
• 别名: N,N-dimethyl-7-[(2S,3R)-3-methyl-2-(methylamino)pentanoyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 极化性: 44.059708 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7095311
• LogD (pH = 7.4): 2.1138566
• Log P: 3.9641495
• 摩尔折射率: 124.7016 cm^3

Provided by Chembridge

• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.66