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

• ChemBase编号: 584207
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)N(CCO)C
• Canonical SMILES: OCCN(c1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1)C
• InChI: InChI=1S/C17H21N5O2/c1-12(24)22-8-6-13-15(11-22)19-16(14-5-3-4-7-18-14)20-17(13)21(2)9-10-23/h3-5,7,23H,6,8-11H2,1-2H3
• InChIKey: HDKAEBLBXHPMQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-hydroxyethyl)(methyl)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-[(2-hydroxyethyl)(methyl)amino]-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 2-[(7-acetyl-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.577163
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.12304
• LogD (pH = 7.4): 1.1242824
• Log P: 1.1242982
• 摩尔折射率: 102.2402 cm^3
• 极化性: 34.89446 Å^3
• 极化表面积: 82.45 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: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.88
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4