methyl 1-methyl-6-[4-(pyridin-3-yl)pyrimidin-2-yl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxylate

• ChemBase编号: 503009
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1(c2c(cc1C(=O)OC)CCN(c1nc(c3cnccc3)ccn1)C2)C
• Canonical SMILES: COC(=O)c1cc2c(n1C)CN(CC2)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C19H19N5O2/c1-23-16(18(25)26-2)10-13-6-9-24(12-17(13)23)19-21-8-5-15(22-19)14-4-3-7-20-11-14/h3-5,7-8,10-11H,6,9,12H2,1-2H3
• InChIKey: QWEVSYUOIDHTKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-6-[4-(pyridin-3-yl)pyrimidin-2-yl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-methyl-6-[4-(pyridin-3-yl)pyrimidin-2-yl]-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxylate
• 别名: methyl 1-methyl-6-[4-(3-pyridinyl)-2-pyrimidinyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5387535
• LogD (pH = 7.4): 2.5630507
• Log P: 2.5633695
• 摩尔折射率: 99.0622 cm^3
• 极化性: 37.932735 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.02
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4