N-{1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-hydroxy-1-oxopropan-2-yl}acetamide

• ChemBase编号: 575656
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)C(NC(=O)C)CO)CC2)N(C)C
• Canonical SMILES: OCC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)NC(=O)C
• InChI: InChI=1S/C19H24N6O3/c1-12(27)21-16(11-26)19(28)25-8-6-14-15(10-25)22-17(23-18(14)24(2)3)13-5-4-7-20-9-13/h4-5,7,9,16,26H,6,8,10-11H2,1-3H3,(H,21,27)
• InChIKey: FHYWRZOWYMMUBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-hydroxy-1-oxopropan-2-yl}acetamide
• IUPAC传统名: N-{1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-hydroxy-1-oxopropan-2-yl}acetamide
• 别名: N-[2-[4-(dimethylamino)-2-pyridin-3-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-1-(hydroxymethyl)-2-oxoethyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.9626875
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.14236398
• LogD (pH = 7.4): -0.12054556
• Log P: -0.120249644
• 摩尔折射率: 115.161 cm^3
• 极化性: 39.806145 Å^3
• 极化表面积: 111.55 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: 6
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.44
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 5