1-{4-[(5-aminopentyl)amino]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 657097
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(nc2c(c1NCCCCCN)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: NCCCCCNc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C19H26N6O/c1-14(26)25-11-7-16-17(13-25)23-18(15-6-5-9-21-12-15)24-19(16)22-10-4-2-3-8-20/h5-6,9,12H,2-4,7-8,10-11,13,20H2,1H3,(H,22,23,24)
• InChIKey: ZVKOEJNZPPKUAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-aminopentyl)amino]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(5-aminopentyl)amino]-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: N-(7-acetyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pentane-1,5-diamine

理论计算性质

JChem

• Acid pKa: 19.584866
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2699568
• LogD (pH = 7.4): -1.7098057
• Log P: 0.9531877
• 摩尔折射率: 114.1459 cm^3
• 极化性: 39.4713 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.26
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 7