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

• ChemBase编号: 779990
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)NC1c2c(CC1)cccc2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC1CCc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C23H23N5O/c1-15(29)28-13-11-18-21(14-28)26-23(20-8-4-5-12-24-20)27-22(18)25-19-10-9-16-6-2-3-7-17(16)19/h2-8,12,19H,9-11,13-14H2,1H3,(H,25,26,27)
• InChIKey: UGSHLRWZZZEAEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2,3-dihydro-1H-inden-1-yl)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-(2,3-dihydro-1H-inden-1-ylamino)-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N-(2,3-dihydro-1H-inden-1-yl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.165264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4077406
• LogD (pH = 7.4): 3.409112
• Log P: 3.4091296
• 摩尔折射率: 123.9065 cm^3
• 极化性: 43.05694 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.85
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3