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

• ChemBase编号: 576276
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1ccc(cc1)CC)C(=O)N1CCCC1
• Canonical SMILES: CCc1ccc(cc1)CN1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1
• InChI: InChI=1S/C22H29N5O/c1-3-16-6-8-17(9-7-16)14-26-13-10-19-18(15-26)20(25-22(23-2)24-19)21(28)27-11-4-5-12-27/h6-9H,3-5,10-15H2,1-2H3,(H,23,24,25)
• InChIKey: RSAJWQQGFCRSEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-ethylphenyl)methyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-[(4-ethylphenyl)methyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-(4-ethylbenzyl)-N-methyl-4-(1-pyrrolidinylcarbonyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.590332
• LogD (pH = 7.4): 2.8700137
• Log P: 2.9845116
• 摩尔折射率: 114.4322 cm^3
• 极化性: 42.27529 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.95
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5