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

• ChemBase编号: 765886
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)CCc1ccc(cc1)O)CC2)N(C)C
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C23H25N5O2/c1-27(2)23-19-11-13-28(21(30)10-7-16-5-8-18(29)9-6-16)15-20(19)25-22(26-23)17-4-3-12-24-14-17/h3-6,8-9,12,14,29H,7,10-11,13,15H2,1-2H3
• InChIKey: VFNPTVIJIOYHJC-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-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-{3-[4-(dimethylamino)-2-pyridin-3-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.505266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3538842
• LogD (pH = 7.4): 3.37237
• Log P: 3.376036
• 摩尔折射率: 127.6237 cm^3
• 极化性: 44.458805 Å^3
• 极化表面积: 82.45 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: 2.23
• LOG S: -3.47
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5