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

• ChemBase编号: 658364
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)CC1(CCNC1)O)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)CC1(O)CCNC1
• InChI: InChI=1S/C18H28N6O2/c1-19-17-21-14-4-9-23(12-18(26)5-6-20-11-18)10-13(14)15(22-17)16(25)24-7-2-3-8-24/h20,26H,2-12H2,1H3,(H,19,21,22)
• InChIKey: YJXKFTOTHWUQLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.011662
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.6320763
• LogD (pH = 7.4): -3.831403
• Log P: -0.8804863
• 摩尔折射率: 101.6503 cm^3
• 极化性: 37.89342 Å^3
• 极化表面积: 93.62 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: 6
• 质子供体: 3
• Log P: -2.1
• LOG S: -1.34
• 极化表面积: 93.62 Å^2
• 可自由旋转的化学键: 4