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

• ChemBase编号: 440296
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCN2CCCC2)CC1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2NCCN1CCCC1
• InChI: InChI=1S/C19H24N6O/c26-19(15-4-3-6-20-12-15)25-10-5-16-17(13-25)22-14-23-18(16)21-7-11-24-8-1-2-9-24/h3-4,6,12,14H,1-2,5,7-11,13H2,(H,21,22,23)
• InChIKey: NFRHMUQCGLDFNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(pyridine-3-carbonyl)-N-[2-(pyrrolidin-1-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(pyridine-3-carbonyl)-N-[2-(pyrrolidin-1-yl)ethyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(pyridin-3-ylcarbonyl)-N-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.124138
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4142888
• LogD (pH = 7.4): -0.64755607
• Log P: 0.4675666
• 摩尔折射率: 102.9046 cm^3
• 极化性: 37.847137 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.1
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5