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

• ChemBase编号: 782554
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)[C@H](N)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)[C@H](N)C
• InChI: InChI=1S/C17H22N6O/c1-11(18)17(24)23-8-6-13-14(10-23)20-15(21-16(13)22(2)3)12-5-4-7-19-9-12/h4-5,7,9,11H,6,8,10,18H2,1-3H3/t11-/m1/s1
• InChIKey: GNXDOWOTLKIRMT-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC传统名: (2R)-2-amino-1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• 别名: 7-[(2R)-2-aminopropanoyl]-N,N-dimethyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.41
• LOG S: -1.93
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.6933783
• LogD (pH = 7.4): 0.022335758
• Log P: 1.0441327
• 摩尔折射率: 104.1735 cm^3
• 极化性: 35.78755 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1