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

• ChemBase编号: 788114
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)[C@H](c1ccccc1)N)CC2)N(C)C
• Canonical SMILES: O=C([C@H](c1ccccc1)N)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C19H26N6O/c1-23(2)17-14-10-11-25(12-15(14)21-19(22-17)24(3)4)18(26)16(20)13-8-6-5-7-9-13/h5-9,16H,10-12,20H2,1-4H3/t16-/m0/s1
• InChIKey: VXDDOVGLDUILJJ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenylethan-1-one
• IUPAC传统名: (2S)-2-amino-1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenylethanone
• 别名: 7-[(2S)-2-amino-2-phenylacetyl]-N,N,N',N'-tetramethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.87618184
• LogD (pH = 7.4): 1.3302176
• Log P: 1.8410178
• 摩尔折射率: 105.1579 cm^3
• 极化性: 38.97787 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.0
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4