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

• ChemBase编号: 729025
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)C=C(C)C)CC2)N(C)C
• Canonical SMILES: CC(=CC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)C
• InChI: InChI=1S/C19H23N5O/c1-13(2)10-17(25)24-9-7-15-16(12-24)21-18(22-19(15)23(3)4)14-6-5-8-20-11-14/h5-6,8,10-11H,7,9,12H2,1-4H3
• InChIKey: PCVOILCQRSDCIZ-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-methylbut-2-en-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbut-2-en-1-one
• 别名: N,N-dimethyl-7-(3-methylbut-2-enoyl)-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7559493
• LogD (pH = 7.4): 2.7777636
• Log P: 2.7780485
• 摩尔折射率: 110.9231 cm^3
• 极化性: 37.704006 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.11
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3