1-[2-(pyridin-2-yl)-4-[(thiophen-3-ylmethyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 783735
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCc1cscc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1cscc1)c1ccccn1
• InChI: InChI=1S/C19H19N5OS/c1-13(25)24-8-5-15-17(11-24)22-19(16-4-2-3-7-20-16)23-18(15)21-10-14-6-9-26-12-14/h2-4,6-7,9,12H,5,8,10-11H2,1H3,(H,21,22,23)
• InChIKey: QCRGDVARQLBHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-2-yl)-4-[(thiophen-3-ylmethyl)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-[(thiophen-3-ylmethyl)amino]-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-2-(2-pyridinyl)-N-(3-thienylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.94379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6323266
• LogD (pH = 7.4): 2.633775
• Log P: 2.6337934
• 摩尔折射率: 113.4315 cm^3
• 极化性: 38.829384 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 1.22
• LOG S: -2.91
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4