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

• ChemBase编号: 531806
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1c(nc2c(c1NCCN1CCCC1)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCN1CCCC1)c1ccccn1
• InChI: InChI=1S/C20H26N6O/c1-15(27)26-12-7-16-18(14-26)23-20(17-6-2-3-8-21-17)24-19(16)22-9-13-25-10-4-5-11-25/h2-3,6,8H,4-5,7,9-14H2,1H3,(H,22,23,24)
• InChIKey: HZVNVJQOCUYZTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.924648
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5161335
• LogD (pH = 7.4): 0.23290649
• Log P: 1.5463927
• 摩尔折射率: 117.2732 cm^3
• 极化性: 40.590702 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.57
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5