6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 447312
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: c1(c(n(nc1C)CC)C)CN1Cc2c(C(=O)N3CCCC3)nc(nc2CC1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H31N7O/c1-5-28-15(3)16(14(2)25-28)12-26-11-8-18-17(13-26)19(24-21(22-4)23-18)20(29)27-9-6-7-10-27/h5-13H2,1-4H3,(H,22,23,24)
• InChIKey: WVIWTNWDOQJHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-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: 16.061829
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.012485036
• LogD (pH = 7.4): 1.0748014
• Log P: 1.1421212
• 摩尔折射率: 128.1832 cm^3
• 极化性: 42.61902 Å^3
• 极化表面积: 79.18 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: 1
• Log P: -0.45
• LOG S: -3.02
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5