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

• ChemBase编号: 366172
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1c(c2c(nc1c1ccncc1)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)c1ccncc1)[C@@H](CC)C
• InChI: InChI=1S/C21H30N6O/c1-6-14(2)18(22-3)21(28)27-12-9-16-17(13-27)24-19(25-20(16)26(4)5)15-7-10-23-11-8-15/h7-8,10-11,14,18,22H,6,9,12-13H2,1-5H3/t14-,18+/m1/s1
• InChIKey: PYRONJVVMPMKOI-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-1-[4-(dimethylamino)-2-(pyridin-4-yl)-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-(pyridin-4-yl)-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-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.51751465
• LogD (pH = 7.4): 0.8801812
• Log P: 2.7303824
• 摩尔折射率: 122.5447 cm^3
• 极化性: 43.154297 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.58
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6