2-(4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 653404
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(c2c(ncn1)CNCC2)N1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C17H21N7O/c18-15(25)13-2-1-4-20-17(13)24-8-6-23(7-9-24)16-12-3-5-19-10-14(12)21-11-22-16/h1-2,4,11,19H,3,5-10H2,(H2,18,25)
• InChIKey: FVAXSYGFNHAWOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 2-[4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742899
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0268404
• LogD (pH = 7.4): -0.17100808
• Log P: 0.39761126
• 摩尔折射率: 97.2834 cm^3
• 极化性: 35.2487 Å^3
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.16
• LOG S: -1.99
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 3