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

• ChemBase编号: 567486
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)NC(CC)CCC
• Canonical SMILES: CCCC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)CC
• InChI: InChI=1S/C20H27N5O/c1-4-6-16(5-2)22-20-17-9-12-25(14(3)26)13-18(17)23-19(24-20)15-7-10-21-11-8-15/h7-8,10-11,16H,4-6,9,12-13H2,1-3H3,(H,22,23,24)
• InChIKey: KNAVPCFRHHQNSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.209661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9204717
• LogD (pH = 7.4): 2.949887
• Log P: 2.9502745
• 摩尔折射率: 114.9015 cm^3
• 极化性: 39.78552 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.74
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6