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

• ChemBase编号: 584444
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)CC1COCC1)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)CC1CCOC1
• InChI: InChI=1S/C18H27N5O2/c1-19-18-20-15-4-8-22(10-13-5-9-25-12-13)11-14(15)16(21-18)17(24)23-6-2-3-7-23/h13H,2-12H2,1H3,(H,19,20,21)
• InChIKey: JFQIASNFQRPCDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(oxolan-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: N-methyl-6-(oxolan-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: N-methyl-4-(1-pyrrolidinylcarbonyl)-6-(tetrahydro-3-furanylmethyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8429958
• LogD (pH = 7.4): -0.14295958
• Log P: 0.32082343
• 摩尔折射率: 98.7711 cm^3
• 极化性: 36.434887 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.27
• LOG S: -1.94
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4