(1R,5S)-3-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 511348
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: N1(c2c3c(CN(C(=O)c4cnccc4)CC3)ncn2)C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C19H22N6O/c26-19(13-2-1-6-20-8-13)24-7-5-16-17(11-24)21-12-22-18(16)25-9-14-3-4-15(10-25)23-14/h1-2,6,8,12,14-15,23H,3-5,7,9-11H2/t14-,15+
• InChIKey: UCMRQMYOBOXZGI-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-3-[7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
• 别名: 4-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5535753
• LogD (pH = 7.4): -1.6270635
• Log P: 0.66779363
• 摩尔折射率: 99.2161 cm^3
• 极化性: 37.122803 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: -1.28
• LOG S: -1.97
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2