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

• ChemBase编号: 450652
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: c1(c2c(nc(n1)C)CNCC2)N(CCN1CCCCC1)C
• Canonical SMILES: Cc1nc(N(CCN2CCCCC2)C)c2c(n1)CNCC2
• InChI: InChI=1S/C16H27N5/c1-13-18-15-12-17-7-6-14(15)16(19-13)20(2)10-11-21-8-4-3-5-9-21/h17H,3-12H2,1-2H3
• InChIKey: GIRRRQXCTSIPPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[2-(piperidin-1-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-[2-(piperidin-1-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,2-dimethyl-N-(2-piperidin-1-ylethyl)-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: 1
• LogD (pH = 5.5): -3.3842776
• LogD (pH = 7.4): 0.096081674
• Log P: 1.894705
• 摩尔折射率: 88.2853 cm^3
• 极化性: 33.211803 Å^3
• 极化表面积: 44.29 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: 1.16
• LOG S: -1.29
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4