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

• ChemBase编号: 332437
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(nc2c(c1NCCCCCO)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: OCCCCCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C19H25N5O2/c1-14(26)24-11-8-15-17(13-24)22-19(16-7-3-5-9-20-16)23-18(15)21-10-4-2-6-12-25/h3,5,7,9,25H,2,4,6,8,10-13H2,1H3,(H,21,22,23)
• InChIKey: FBLVSCQAHGZMKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.843914
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4457461
• LogD (pH = 7.4): 1.4473249
• Log P: 1.447345
• 摩尔折射率: 112.1164 cm^3
• 极化性: 38.573338 Å^3
• 极化表面积: 91.24 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: 0.13
• LOG S: -3.21
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 7