N-[(1-ethylpyrrolidin-3-yl)methyl]-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 349611
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: c1(c2c(ncn1)CNCC2)N(CC1CN(CC1)CC)C
• Canonical SMILES: CCN1CCC(C1)CN(c1ncnc2c1CCNC2)C
• InChI: InChI=1S/C15H25N5/c1-3-20-7-5-12(10-20)9-19(2)15-13-4-6-16-8-14(13)17-11-18-15/h11-12,16H,3-10H2,1-2H3
• InChIKey: KYKDHNGVMXWNKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-3-yl)methyl]-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1-ethylpyrrolidin-3-yl)methyl]-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(1-ethylpyrrolidin-3-yl)methyl]-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.707417
• LogD (pH = 7.4): -1.5639275
• Log P: 0.873149
• 摩尔折射率: 83.8177 cm^3
• 极化性: 31.446352 Å^3
• 极化表面积: 44.29 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: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -0.68
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4