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

• ChemBase编号: 592160
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C(C)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)C(C)C
• InChI: InChI=1S/C18H23N5O/c1-12(2)18(24)23-10-7-14-15(11-23)20-16(21-17(14)22(3)4)13-5-8-19-9-6-13/h5-6,8-9,12H,7,10-11H2,1-4H3
• InChIKey: IFHHTMNYQDDJFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpropan-1-one
• 别名: 7-isobutyryl-N,N-dimethyl-2-(4-pyridinyl)-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): 2.5869765
• LogD (pH = 7.4): 2.6144013
• Log P: 2.6147616
• 摩尔折射率: 105.5213 cm^3
• 极化性: 36.10034 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: 1.44
• LOG S: -2.8
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3