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

• ChemBase编号: 409102
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1n[nH]c(c1)CC(C)C)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C21H31N7O/c1-14(2)10-15-11-16(26-25-15)12-27-9-6-18-17(13-27)19(24-21(22-3)23-18)20(29)28-7-4-5-8-28/h11,14H,4-10,12-13H2,1-3H3,(H,25,26)(H,22,23,24)
• InChIKey: MPDHBTKPACFIJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: N-methyl-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-[(5-isobutyl-1H-pyrazol-3-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: 14.34608
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6069245
• LogD (pH = 7.4): 1.8614135
• Log P: 1.865849
• 摩尔折射率: 116.7785 cm^3
• 极化性: 42.77756 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.51
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6