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

• ChemBase编号: 859518
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c2c(CN(C(=O)c3cnccc3)CC2)ncn1)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1c1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C18H21N5O/c1-13-4-3-8-23(13)17-15-6-9-22(11-16(15)20-12-21-17)18(24)14-5-2-7-19-10-14/h2,5,7,10,12-13H,3-4,6,8-9,11H2,1H3
• InChIKey: JKPMCCOLRLENKT-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]pyrimidine-7-carbonyl]pyridine
• IUPAC传统名: 3-[4-(2-methylpyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridine
• 别名: 4-(2-methylpyrrolidin-1-yl)-7-(pyridin-3-ylcarbonyl)-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: 0
• LogD (pH = 5.5): 1.4783825
• LogD (pH = 7.4): 1.5004761
• Log P: 1.5007628
• 摩尔折射率: 93.5391 cm^3
• 极化性: 34.47932 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 0.1
• LOG S: -2.95
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2