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

• ChemBase编号: 573210
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: N1(c2c3c(ncn2)CCNCC3)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H28N6O/c1-21-6-8-22(9-7-21)15-10-23(11-16(15)24)17-13-2-4-18-5-3-14(13)19-12-20-17/h12,15-16,18,24H,2-11H2,1H3/t15-,16-/m0/s1
• InChIKey: UZBYVKDSSJIDSU-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-methylpiperazin-1-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: 14.168024
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.7744207
• LogD (pH = 7.4): -2.9193861
• Log P: -0.20736991
• 摩尔折射率: 95.9321 cm^3
• 极化性: 36.473827 Å^3
• 极化表面积: 67.76 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: -2.38
• LOG S: 0.48
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 2