dimethyl(2-{4-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}ethyl)amine

• ChemBase编号: 583050
• 分子式: C20H29N7
• 平均质量: 367.49116
• 单一同位素质量: 367.24844396
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)N1CCN(CC1)CCN(C)C
• Canonical SMILES: CN(CCN1CCN(CC1)c1nc(nc2c1CCNC2)c1ccccn1)C
• InChI: InChI=1S/C20H29N7/c1-25(2)9-10-26-11-13-27(14-12-26)20-16-6-8-21-15-18(16)23-19(24-20)17-5-3-4-7-22-17/h3-5,7,21H,6,8-15H2,1-2H3
• InChIKey: RBZZNAVNZAYICR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{4-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{4-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-[4-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.9618855
• LogD (pH = 7.4): -0.5815268
• Log P: 1.9234197
• 摩尔折射率: 120.4512 cm^3
• 极化性: 42.3714 Å^3
• 极化表面积: 60.42 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: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -1.01
• 极化表面积: 60.42 Å^2
• 可自由旋转的化学键: 5