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

• ChemBase编号: 500993
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)[C@H](c1ccccc1)N)CC2)N(C)C
• Canonical SMILES: N[C@H](C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C22H24N6O/c1-27(2)21-17-10-12-28(22(29)19(23)15-7-4-3-5-8-15)14-18(17)25-20(26-21)16-9-6-11-24-13-16/h3-9,11,13,19H,10,12,14,23H2,1-2H3/t19-/m0/s1
• InChIKey: DDGNCRKLFBPQJW-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenylethan-1-one
• IUPAC传统名: (2S)-2-amino-1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenylethanone
• 别名: 7-[(2S)-2-amino-2-phenylacetyl]-N,N-dimethyl-2-pyridin-3-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): 0.20714976
• LogD (pH = 7.4): 1.9227877
• Log P: 2.4201896
• 摩尔折射率: 124.0375 cm^3
• 极化性: 43.542015 Å^3
• 极化表面积: 88.24 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: 1
• Log P: 1.97
• LOG S: -3.71
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4