N,N-diethyl-1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidin-3-amine

• ChemBase编号: 691678
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)c1nc(nc2c1CCNC2)c1ccccc1)CC
• InChI: InChI=1S/C21H29N5/c1-3-25(4-2)17-11-13-26(15-17)21-18-10-12-22-14-19(18)23-20(24-21)16-8-6-5-7-9-16/h5-9,17,22H,3-4,10-15H2,1-2H3
• InChIKey: KIMIXRVUISPVTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidin-3-amine
• 别名: N,N-diethyl-1-(2-phenyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4519677
• LogD (pH = 7.4): 0.6055152
• Log P: 3.6025403
• 摩尔折射率: 118.9938 cm^3
• 极化性: 41.75625 Å^3
• 极化表面积: 44.29 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.29
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5