2-(5-methyl-1H-pyrazol-1-yl)-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethan-1-one

• ChemBase编号: 500116
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C(=O)Cn1nccc1C)C2)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)Cn1nccc1C
• InChI: InChI=1S/C19H25N7O2/c1-13-5-7-21-26(13)12-16(27)25-10-6-15-14(11-25)17(23-19(20-2)22-15)18(28)24-8-3-4-9-24/h5,7H,3-4,6,8-12H2,1-2H3,(H,20,22,23)
• InChIKey: MDIGCGJHIXZLLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethan-1-one
• IUPAC传统名: 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: N-methyl-6-[(5-methyl-1H-pyrazol-1-yl)acetyl]-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.846166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16940406
• LogD (pH = 7.4): -0.16906525
• Log P: -0.16906093
• 摩尔折射率: 118.0006 cm^3
• 极化性: 38.908607 Å^3
• 极化表面积: 96.25 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: -1.12
• LOG S: -2.35
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4