2-(3,5-dimethyl-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: 607547
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C(=O)Cn1nc(cc1C)C)C2)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H27N7O2/c1-13-10-14(2)27(24-13)12-17(28)26-9-6-16-15(11-26)18(23-20(21-3)22-16)19(29)25-7-4-5-8-25/h10H,4-9,11-12H2,1-3H3,(H,21,22,23)
• InChIKey: NXOCJFAARKWHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-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: 2-(3,5-dimethylpyrazol-1-yl)-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• 别名: 6-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-N-methyl-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): -0.04022847
• LogD (pH = 7.4): -0.037722796
• Log P: -0.037690755
• 摩尔折射率: 122.5921 cm^3
• 极化性: 40.663456 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: -0.66
• LOG S: -2.84
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4