3-{4-[3-(propoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}pyridine

• ChemBase编号: 604771
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)N1CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)c1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-2-10-26-14-15-6-9-25(13-15)20-17-5-8-22-12-18(17)23-19(24-20)16-4-3-7-21-11-16/h3-4,7,11,15,22H,2,5-6,8-10,12-14H2,1H3
• InChIKey: ROWKCMNRLZCOSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[3-(propoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}pyridine
• IUPAC传统名: 3-{4-[3-(propoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}pyridine
• 别名: 4-[3-(propoxymethyl)pyrrolidin-1-yl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.03320713
• LogD (pH = 7.4): 1.7301692
• Log P: 2.5186832
• 摩尔折射率: 114.6203 cm^3
• 极化性: 39.993805 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.62
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6