(3S,4S)-4-(morpholin-4-yl)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 638085
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(c2c3c(ncn2)CCNCC3)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H25N5O2/c22-15-10-21(9-14(15)20-5-7-23-8-6-20)16-12-1-3-17-4-2-13(12)18-11-19-16/h11,14-15,17,22H,1-10H2/t14-,15-/m0/s1
• InChIKey: APXGOPAXGGDHJR-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(morpholin-4-yl)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(morpholin-4-yl)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-morpholin-4-yl-1-(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: 14.167906
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.24999
• LogD (pH = 7.4): -2.378329
• Log P: -0.27298993
• 摩尔折射率: 88.9565 cm^3
• 极化性: 33.81552 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: -2.11
• LOG S: 0.5
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 2