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

• ChemBase编号: 398283
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(nc2c(c1NC[C@H]1OCCC1)CCNC2)c1cnccc1
• Canonical SMILES: C1CO[C@@H](C1)CNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C17H21N5O/c1-3-12(9-18-6-1)16-21-15-11-19-7-5-14(15)17(22-16)20-10-13-4-2-8-23-13/h1,3,6,9,13,19H,2,4-5,7-8,10-11H2,(H,20,21,22)/t13-/m0/s1
• InChIKey: NCWHAAWFGQYYAF-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-oxolan-2-ylmethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2S)-oxolan-2-ylmethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 2-pyridin-3-yl-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: 18.997288
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1776166
• LogD (pH = 7.4): 0.5858531
• Log P: 1.3790239
• 摩尔折射率: 100.7739 cm^3
• 极化性: 34.466034 Å^3
• 极化表面积: 71.96 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: 2
• Log P: -0.36
• LOG S: -0.15
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 4