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

• ChemBase编号: 779180
• 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)CCO)CC2)N(C)C
• Canonical SMILES: OCCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C17H21N5O2/c1-21(2)17-13-5-8-22(15(24)6-9-23)11-14(13)19-16(20-17)12-4-3-7-18-10-12/h3-4,7,10,23H,5-6,8-9,11H2,1-2H3
• InChIKey: YAFQFXNPGQUEST-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]-3-hydroxypropan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-hydroxypropan-1-one
• 别名: 3-[4-(dimethylamino)-2-pyridin-3-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.771101
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7953528
• LogD (pH = 7.4): 0.81717646
• Log P: 0.8174615
• 摩尔折射率: 102.7215 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.0
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4