N,N-diethyl-1-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-amine

• ChemBase编号: 516143
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)c1nc(nc2c1CCNC2)c1ccccn1)CC
• InChI: InChI=1S/C20H28N6/c1-3-25(4-2)15-9-12-26(14-15)20-16-8-11-21-13-18(16)23-19(24-20)17-7-5-6-10-22-17/h5-7,10,15,21H,3-4,8-9,11-14H2,1-2H3
• InChIKey: IOSRFZLTQFPJBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-amine
• 别名: N,N-diethyl-1-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2720592
• LogD (pH = 7.4): -0.20959796
• Log P: 2.7558863
• 摩尔折射率: 116.4649 cm^3
• 极化性: 40.847275 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.38
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5