N-(furan-2-ylmethyl)-2-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]acetamide

• ChemBase编号: 328423
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)CC(=O)NCc1occc1)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)CC(=O)NCc1ccco1
• InChI: InChI=1S/C20H26N6O3/c1-21-20-23-16-6-9-25(13-17(27)22-11-14-5-4-10-29-14)12-15(16)18(24-20)19(28)26-7-2-3-8-26/h4-5,10H,2-3,6-9,11-13H2,1H3,(H,22,27)(H,21,23,24)
• InChIKey: CNCSNRLFJGGIEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]acetamide
• 别名: N-(2-furylmethyl)-2-[2-(methylamino)-4-(pyrrolidin-1-ylcarbonyl)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.663067
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1925564
• LogD (pH = 7.4): -0.021204429
• Log P: -0.01851496
• 摩尔折射率: 109.9844 cm^3
• 极化性: 40.491592 Å^3
• 极化表面积: 103.6 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: 6
• 质子供体: 2
• Log P: -1.06
• LOG S: -2.51
• 极化表面积: 103.6 Å^2
• 可自由旋转的化学键: 6