4-{[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]methyl}phenol

• ChemBase编号: 562701
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1ccc(cc1)O)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H25N5O2/c1-21-20-22-17-8-11-24(12-14-4-6-15(26)7-5-14)13-16(17)18(23-20)19(27)25-9-2-3-10-25/h4-7,26H,2-3,8-13H2,1H3,(H,21,22,23)
• InChIKey: YRGKBKHWEFUDJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]methyl}phenol
• IUPAC传统名: 4-{[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]methyl}phenol
• 别名: 4-{[2-(methylamino)-4-(1-pyrrolidinylcarbonyl)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.489867
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5978079
• LogD (pH = 7.4): 1.6564794
• Log P: 1.7229563
• 摩尔折射率: 106.7709 cm^3
• 极化性: 39.283043 Å^3
• 极化表面积: 81.59 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: 2
• Log P: -0.58
• LOG S: -2.11
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4