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

• ChemBase编号: 708453
• 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(Cc1c(n(nc1)CCC)C)C2)C(=O)N1CCCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1
• InChI: InChI=1S/C21H31N7O/c1-4-8-28-15(2)16(12-23-28)13-26-11-7-18-17(14-26)19(25-21(22-3)24-18)20(29)27-9-5-6-10-27/h12H,4-11,13-14H2,1-3H3,(H,22,24,25)
• InChIKey: WJUWBKXLIQGQRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-[(5-methyl-1-propyl-1H-pyrazol-4-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-methyl-1-propylpyrazol-4-yl)methyl]-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: N-methyl-6-[(5-methyl-1-propyl-1H-pyrazol-4-yl)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): 0.57687074
• LogD (pH = 7.4): 1.4912802
• Log P: 1.5332733
• 摩尔折射率: 128.1157 cm^3
• 极化性: 42.697884 Å^3
• 极化表面积: 79.18 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: 1
• Log P: -0.37
• LOG S: -3.09
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6