1-[2-(dimethylamino)-4-{[(5-methylpyrazin-2-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 362645
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: n1c(nc2c(c1NCc1ncc(nc1)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1cnc(cn1)C)N(C)C
• InChI: InChI=1S/C17H23N7O/c1-11-7-19-13(8-18-11)9-20-16-14-5-6-24(12(2)25)10-15(14)21-17(22-16)23(3)4/h7-8H,5-6,9-10H2,1-4H3,(H,20,21,22)
• InChIKey: DTEQIAVOXCGDDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[(5-methylpyrazin-2-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{[(5-methylpyrazin-2-yl)methyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~2~,N~2~-dimethyl-N~4~-[(5-methylpyrazin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.388279
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.85794914
• LogD (pH = 7.4): -0.31885222
• Log P: -0.30457717
• 摩尔折射率: 97.5736 cm^3
• 极化性: 35.61039 Å^3
• 极化表面积: 87.14 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: -0.6
• LOG S: -2.48
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4