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

• ChemBase编号: 682981
• 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)NCC2N(C)CCCC2)CC1
• Canonical SMILES: CN1CCCCC1CNc1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C20H26N6O/c1-25-9-3-2-6-16(25)12-22-19-17-7-10-26(13-18(17)23-14-24-19)20(27)15-5-4-8-21-11-15/h4-5,8,11,14,16H,2-3,6-7,9-10,12-13H2,1H3,(H,22,23,24)
• InChIKey: BFRAKKONZGHTSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-2-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1-methylpiperidin-2-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(1-methyl-2-piperidinyl)methyl]-7-(3-pyridinylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.92227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8210282
• LogD (pH = 7.4): -0.04061773
• Log P: 0.9719024
• 摩尔折射率: 107.1758 cm^3
• 极化性: 39.686405 Å^3
• 极化表面积: 74.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.45
• 极化表面积: 74.25 Å^2