2-{[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 718154
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: [nH]1c(nc2c(c1=O)CCNC2)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(Nc1nc2CNCCc2c(=O)[nH]1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H25N5O/c1-13(11-24-9-7-14-4-2-3-5-15(14)12-24)21-19-22-17-10-20-8-6-16(17)18(25)23-19/h2-5,13,20H,6-12H2,1H3,(H2,21,22,23,25)
• InChIKey: MKQQQPXJCWMDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-{[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.130174
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8890755
• LogD (pH = 7.4): -0.42613608
• Log P: 0.75086284
• 摩尔折射率: 99.7036 cm^3
• 极化性: 37.88418 Å^3
• 极化表面积: 68.76 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: 3
• Log P: 2.47
• LOG S: -3.79
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4