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

• ChemBase编号: 405165
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)NCC(OC)(C)C
• Canonical SMILES: COC(CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)(C)C
• InChI: InChI=1S/C19H25N5O2/c1-13(25)24-10-7-15-16(11-24)22-17(14-5-8-20-9-6-14)23-18(15)21-12-19(2,3)26-4/h5-6,8-9H,7,10-12H2,1-4H3,(H,21,22,23)
• InChIKey: IRSHDCIRYHZDLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.093897
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1998502
• LogD (pH = 7.4): 1.2293198
• Log P: 1.2297078
• 摩尔折射率: 112.1856 cm^3
• 极化性: 38.63713 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.2
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5