[4-({[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}methyl)oxan-4-yl]methanol

• ChemBase编号: 679159
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)NCC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CNc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C19H25N5O2/c25-13-19(4-9-26-10-5-19)12-22-18-15-3-8-21-11-16(15)23-17(24-18)14-1-6-20-7-2-14/h1-2,6-7,21,25H,3-5,8-13H2,(H,22,23,24)
• InChIKey: PLEDDZUHBMJWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}methyl)oxan-4-yl]methanol
• IUPAC传统名: [4-({[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}methyl)oxan-4-yl]methanol
• 别名: (4-{[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.063111
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.9784783
• LogD (pH = 7.4): -0.2204092
• Log P: 0.5783349
• 摩尔折射率: 111.9855 cm^3
• 极化性: 38.76869 Å^3
• 极化表面积: 92.19 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: 6
• 质子供体: 3
• Log P: -1.01
• LOG S: 0.08
• 极化表面积: 92.19 Å^2
• 可自由旋转的化学键: 5