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

• ChemBase编号: 594512
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)C(O)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)C(O)C
• InChI: InChI=1S/C17H21N5O2/c1-11(23)17(24)22-8-6-13-14(10-22)19-15(20-16(13)21(2)3)12-5-4-7-18-9-12/h4-5,7,9,11,23H,6,8,10H2,1-3H3
• InChIKey: HWBMZAJVLJMDRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxypropan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxypropan-1-one
• 别名: 1-[4-(dimethylamino)-2-pyridin-3-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-1-oxopropan-2-ol

理论计算性质

JChem

• Acid pKa: 13.473074
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1290694
• LogD (pH = 7.4): 1.1508915
• Log P: 1.1511769
• 摩尔折射率: 102.516 cm^3
• 极化性: 34.88806 Å^3
• 极化表面积: 82.45 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: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.2
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3