1-(4-{[4-(methylamino)butyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 820081
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(nc2c(c1NCCCCNC)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CNCCCCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C19H26N6O/c1-14(26)25-12-8-15-17(13-25)23-19(16-7-3-4-10-21-16)24-18(15)22-11-6-5-9-20-2/h3-4,7,10,20H,5-6,8-9,11-13H2,1-2H3,(H,22,23,24)
• InChIKey: OLBRTUPTSDVTQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(methylamino)butyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(methylamino)butyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: N-(7-acetyl-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-N'-methylbutane-1,4-diamine

理论计算性质

JChem

• Acid pKa: 19.354671
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0496244
• LogD (pH = 7.4): -1.6286138
• Log P: 1.3119625
• 摩尔折射率: 113.9475 cm^3
• 极化性: 39.47793 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.16
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 7