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

• ChemBase编号: 515974
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCN2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCN1CCCCC1)c1cccnc1
• InChI: InChI=1S/C20H26N6O/c27-20(16-5-4-7-21-13-16)26-11-6-17-18(14-26)23-15-24-19(17)22-8-12-25-9-2-1-3-10-25/h4-5,7,13,15H,1-3,6,8-12,14H2,(H,22,23,24)
• InChIKey: UOLZIGSKRRBPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(piperidin-1-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(2-piperidin-1-ylethyl)-7-(pyridin-3-ylcarbonyl)-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): -1.8715285
• LogD (pH = 7.4): -0.09006147
• Log P: 0.9121353
• 摩尔折射率: 107.5056 cm^3
• 极化性: 39.68641 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: 0.59
• LOG S: -2.38
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5