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

• ChemBase编号: 864978
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1c1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C17H21N5/c1-12-4-3-9-22(12)17-14-6-8-19-11-15(14)20-16(21-17)13-5-2-7-18-10-13/h2,5,7,10,12,19H,3-4,6,8-9,11H2,1H3
• InChIKey: XDVKQEANEDWRRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methylpyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]pyridine
• IUPAC传统名: 3-[4-(2-methylpyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]pyridine
• 别名: 4-(2-methylpyrrolidin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.057532486
• LogD (pH = 7.4): 1.7058309
• Log P: 2.4936655
• 摩尔折射率: 98.7138 cm^3
• 极化性: 33.782543 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2