N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 475380
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)N[C@H]1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCC[C@H]1Nc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C19H25N5O/c1-25-12-13-5-4-7-15(13)22-18-14-8-10-20-11-17(14)23-19(24-18)16-6-2-3-9-21-16/h2-3,6,9,13,15,20H,4-5,7-8,10-12H2,1H3,(H,22,23,24)/t13-,15-/m1/s1
• InChIKey: QYMHZLNKGBDHMX-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.419344
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.21319443
• LogD (pH = 7.4): 1.5415884
• Log P: 2.3182006
• 摩尔折射率: 109.6131 cm^3
• 极化性: 38.157707 Å^3
• 极化表面积: 71.96 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: 2
• Log P: 0.61
• LOG S: -1.19
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 5