3-[(1-phenylcyclopentyl)methyl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 590795
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: n1(c(=O)c2c(nc1)cncc2)CC1(c2ccccc2)CCCC1
• Canonical SMILES: O=c1n(cnc2c1ccnc2)CC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C19H19N3O/c23-18-16-8-11-20-12-17(16)21-14-22(18)13-19(9-4-5-10-19)15-6-2-1-3-7-15/h1-3,6-8,11-12,14H,4-5,9-10,13H2
• InChIKey: LQJRHBFNUHSKHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-phenylcyclopentyl)methyl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 3-[(1-phenylcyclopentyl)methyl]pyrido[3,4-d]pyrimidin-4-one
• 别名: 3-[(1-phenylcyclopentyl)methyl]pyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.910804
• LogD (pH = 7.4): 2.9122465
• Log P: 2.9122648
• 摩尔折射率: 91.2763 cm^3
• 极化性: 33.99864 Å^3
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.06
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3