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

• ChemBase编号: 720685
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCc1ccncc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1ccncc1)c1ccccn1
• InChI: InChI=1S/C20H20N6O/c1-14(27)26-11-7-16-18(13-26)24-20(17-4-2-3-8-22-17)25-19(16)23-12-15-5-9-21-10-6-15/h2-6,8-10H,7,11-13H2,1H3,(H,23,24,25)
• InChIKey: YMYDSQQPVBEKNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.988169
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5504631
• LogD (pH = 7.4): 1.6608741
• Log P: 1.6625255
• 摩尔折射率: 114.1688 cm^3
• 极化性: 39.27659 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -1.88
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4