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

• ChemBase编号: 783934
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C(=O)C(CC)C)CC2)N(C)C
• Canonical SMILES: CCC(C(=O)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)C
• InChI: InChI=1S/C20H25N5O2/c1-5-13(2)17(26)20(27)25-11-8-15-16(12-25)22-18(23-19(15)24(3)4)14-6-9-21-10-7-14/h6-7,9-10,13H,5,8,11-12H2,1-4H3
• InChIKey: UTBUHTLZMDHEHN-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]-3-methylpentane-1,2-dione
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylpentane-1,2-dione
• 别名: 1-[4-(dimethylamino)-2-pyridin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-3-methyl-1-oxopentan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3013818
• LogD (pH = 7.4): 3.3287823
• Log P: 3.3291423
• 摩尔折射率: 115.4683 cm^3
• 极化性: 39.85907 Å^3
• 极化表面积: 79.29 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: 0
• Log P: 0.86
• LOG S: -2.61
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5