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

• ChemBase编号: 787512
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1occc1)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1ccco1
• InChI: InChI=1S/C18H23N5O2/c1-19-18-20-15-6-9-22(11-13-5-4-10-25-13)12-14(15)16(21-18)17(24)23-7-2-3-8-23/h4-5,10H,2-3,6-9,11-12H2,1H3,(H,19,20,21)
• InChIKey: FTWSYHJTEGCOPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.061825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17007756
• LogD (pH = 7.4): 1.0487306
• Log P: 1.0867683
• 摩尔折射率: 97.1809 cm^3
• 极化性: 35.562504 Å^3
• 极化表面积: 74.5 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: -0.68
• LOG S: -2.42
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4