N-[(2S)-oxolan-2-ylmethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 463132
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NC[C@H]2OCCC2)CC1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2NC[C@@H]1CCCO1
• InChI: InChI=1S/C18H21N5O2/c24-18(13-3-1-6-19-9-13)23-7-5-15-16(11-23)21-12-22-17(15)20-10-14-4-2-8-25-14/h1,3,6,9,12,14H,2,4-5,7-8,10-11H2,(H,20,21,22)/t14-/m0/s1
• InChIKey: YGLSTXRPRLMWFC-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-oxolan-2-ylmethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2S)-oxolan-2-ylmethyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(pyridin-3-ylcarbonyl)-N-[(2S)-tetrahydrofuran-2-ylmethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.188446
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43410438
• LogD (pH = 7.4): 0.46135798
• Log P: 0.46171364
• 摩尔折射率: 95.5992 cm^3
• 极化性: 35.192024 Å^3
• 极化表面积: 80.24 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: -0.69
• LOG S: -2.4
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4