N,N-dimethyl-2-(pyridin-3-yl)-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 330407
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)N1CCCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)N1CCCC1
• InChI: InChI=1S/C19H24N6O/c1-23(2)18-15-7-11-25(19(26)24-9-3-4-10-24)13-16(15)21-17(22-18)14-6-5-8-20-12-14/h5-6,8,12H,3-4,7,9-11,13H2,1-2H3
• InChIKey: TVYOGBVHDKRTSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(pyridin-3-yl)-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-2-(pyridin-3-yl)-7-(pyrrolidine-1-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-2-pyridin-3-yl-7-(pyrrolidin-1-ylcarbonyl)-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): 1.9828086
• LogD (pH = 7.4): 2.0046008
• Log P: 2.0048854
• 摩尔折射率: 112.331 cm^3
• 极化性: 38.352722 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.18
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2