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

• ChemBase编号: 854421
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)C(O)CC)CC2)N(C)C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)O
• InChI: InChI=1S/C18H23N5O2/c1-4-15(24)18(25)23-9-7-13-14(11-23)20-16(21-17(13)22(2)3)12-6-5-8-19-10-12/h5-6,8,10,15,24H,4,7,9,11H2,1-3H3
• InChIKey: ZHBVYKUCXCZKNI-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-hydroxybutan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxybutan-1-one
• 别名: 1-[4-(dimethylamino)-2-pyridin-3-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-1-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 13.179201
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6222816
• LogD (pH = 7.4): 1.6441003
• Log P: 1.6443859
• 摩尔折射率: 107.04 cm^3
• 极化性: 36.726913 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: 0.88
• LOG S: -2.44
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4