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

• ChemBase编号: 456238
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)N1CCCCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C20H26N6O/c1-24(2)19-16-8-12-26(20(27)25-10-4-3-5-11-25)14-17(16)22-18(23-19)15-7-6-9-21-13-15/h6-7,9,13H,3-5,8,10-12,14H2,1-2H3
• InChIKey: ZJNKETKLOIIEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(piperidine-1-carbonyl)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(piperidine-1-carbonyl)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-(piperidin-1-ylcarbonyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.40305
• LogD (pH = 7.4): 2.42484
• Log P: 2.4251246
• 摩尔折射率: 116.932 cm^3
• 极化性: 40.193386 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: 2.21
• LOG S: -3.76
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2