1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 685077
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c12c(nc(nc1CN(C(=O)CN1CCCC1)CC2)C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)C)CN1CCCC1
• InChI: InChI=1S/C16H25N5O/c1-12-17-14-10-21(15(22)11-20-7-4-5-8-20)9-6-13(14)16(18-12)19(2)3/h4-11H2,1-3H3
• InChIKey: AXPHIXGHSLIELA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: N,N,2-trimethyl-7-(1-pyrrolidinylacetyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2970642
• LogD (pH = 7.4): 0.5546318
• Log P: 1.0849946
• 摩尔折射率: 88.6601 cm^3
• 极化性: 32.973225 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.27
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3