1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(3-phenylpyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 757003
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c12c(ncnc1CN(C(=O)CN1CC(CC1)c1ccccc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(C)C)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-24(2)21-18-9-11-26(13-19(18)22-15-23-21)20(27)14-25-10-8-17(12-25)16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3
• InChIKey: UMRIWPQQINBYOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(3-phenylpyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(3-phenylpyrrolidin-1-yl)ethanone
• 别名: N,N-dimethyl-7-[(3-phenylpyrrolidin-1-yl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5202845
• LogD (pH = 7.4): 1.237533
• Log P: 1.8379611
• 摩尔折射率: 108.6023 cm^3
• 极化性: 40.71921 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.67
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4