(3S,4S)-4-methoxy-1-[2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 577870
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc(nc2c1CCNCC2)c1ncccc1)N1C[C@@H]([C@H](C1)OC)O
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1O)c1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C18H23N5O2/c1-25-16-11-23(10-15(16)24)18-12-5-8-19-9-6-13(12)21-17(22-18)14-4-2-3-7-20-14/h2-4,7,15-16,19,24H,5-6,8-11H2,1H3/t15-,16-/m0/s1
• InChIKey: UZEYYBVGIMVZNA-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methoxy-1-[2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-methoxy-1-[2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-methoxy-1-(2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.77474
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8561867
• LogD (pH = 7.4): -0.66152704
• Log P: 1.4228752
• 摩尔折射率: 105.7886 cm^3
• 极化性: 36.860752 Å^3
• 极化表面积: 83.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.64
• LOG S: -1.23
• 极化表面积: 83.4 Å^2
• 可自由旋转的化学键: 3