1-{4-[(3S)-3-hydroxypyrrolidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}cyclopropane-1-carbonitrile

• ChemBase编号: 684478
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C1(C(=O)N2CCc3c(N4C[C@H](CC4)O)ncnc3CC2)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)N1CCc2c(CC1)ncnc2N1CC[C@@H](C1)O
• InChI: InChI=1S/C17H21N5O2/c18-10-17(4-5-17)16(24)21-7-2-13-14(3-8-21)19-11-20-15(13)22-6-1-12(23)9-22/h11-12,23H,1-9H2/t12-/m0/s1
• InChIKey: JUHRNDRNWRHOJB-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S)-3-hydroxypyrrolidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}cyclopropane-1-carbonitrile
• IUPAC传统名: 1-{4-[(3S)-3-hydroxypyrrolidin-1-yl]-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}cyclopropane-1-carbonitrile
• 别名: 1-({4-[(3S)-3-hydroxypyrrolidin-1-yl]-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}carbonyl)cyclopropanecarbonitrile

理论计算性质

JChem

• Acid pKa: 14.829892
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07961377
• LogD (pH = 7.4): 0.12188581
• Log P: 0.12245293
• 摩尔折射率: 89.2207 cm^3
• 极化性: 33.150063 Å^3
• 极化表面积: 93.35 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: 5
• 质子供体: 1
• Log P: -1.86
• LOG S: -1.57
• 极化表面积: 93.35 Å^2
• 可自由旋转的化学键: 2