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

• ChemBase编号: 631921
• 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)CC(c1ccccc1)C)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)CC(c1ccccc1)C
• InChI: InChI=1S/C22H29N5O/c1-16(17-8-4-3-5-9-17)14-26-13-10-19-18(15-26)20(25-22(23-2)24-19)21(28)27-11-6-7-12-27/h3-5,8-9,16H,6-7,10-15H2,1-2H3,(H,23,24,25)
• InChIKey: HOXGIPWLDKIHBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(2-phenylpropyl)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: N-methyl-6-(2-phenylpropyl)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: N-methyl-6-(2-phenylpropyl)-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.061861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18937257
• LogD (pH = 7.4): 1.9560616
• Log P: 2.6801558
• 摩尔折射率: 114.0166 cm^3
• 极化性: 42.278374 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: 1.04
• LOG S: -2.85
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5