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

• ChemBase编号: 708163
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)Cc1cc(O)ccc1)CC2)N(C)C
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C22H23N5O2/c1-26(2)22-18-8-10-27(20(29)12-15-5-3-7-17(28)11-15)14-19(18)24-21(25-22)16-6-4-9-23-13-16/h3-7,9,11,13,28H,8,10,12,14H2,1-2H3
• InChIKey: HPTJFJLRROLUTD-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-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(3-hydroxyphenyl)ethanone
• 别名: 3-{2-[4-(dimethylamino)-2-pyridin-3-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.438063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9336357
• LogD (pH = 7.4): 2.9515674
• Log P: 2.955797
• 摩尔折射率: 123.0227 cm^3
• 极化性: 42.615654 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: 1.74
• LOG S: -2.94
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4