(3R,4S)-4-(4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase编号: 420707
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(c2c(ncn1)CNCC2)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C16H25N5O2/c22-15-10-23-9-14(15)20-4-1-5-21(7-6-20)16-12-2-3-17-8-13(12)18-11-19-16/h11,14-15,17,22H,1-10H2/t14-,15-/m0/s1
• InChIKey: ZIPCURORINJDKU-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-(4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)oxolan-3-ol
• 别名: (3R*,4S*)-4-[4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744328
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.8411713
• LogD (pH = 7.4): -1.4439774
• Log P: -0.45004293
• 摩尔折射率: 89.1225 cm^3
• 极化性: 33.889603 Å^3
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.44
• LOG S: -0.15
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 2