(2S)-1-{[2-(cyclopropylmethyl)-7-(furan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propan-2-ol

• ChemBase编号: 553332
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c2c(nc(n1)CC1CC1)CCN(Cc1occc1)CC2)NC[C@@H](O)C
• Canonical SMILES: C[C@@H](CNc1nc(CC2CC2)nc2c1CCN(CC2)Cc1ccco1)O
• InChI: InChI=1S/C20H28N4O2/c1-14(25)12-21-20-17-6-8-24(13-16-3-2-10-26-16)9-7-18(17)22-19(23-20)11-15-4-5-15/h2-3,10,14-15,25H,4-9,11-13H2,1H3,(H,21,22,23)/t14-/m0/s1
• InChIKey: HXCQCGHJIKXULA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[2-(cyclopropylmethyl)-7-(furan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propan-2-ol
• IUPAC传统名: (2S)-1-{[2-(cyclopropylmethyl)-7-(furan-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propan-2-ol
• 别名: (2S)-1-{[2-(cyclopropylmethyl)-7-(2-furylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}propan-2-ol

理论计算性质

JChem

• Acid pKa: 15.280152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25405678
• LogD (pH = 7.4): 1.5726963
• Log P: 2.4581616
• 摩尔折射率: 103.5724 cm^3
• 极化性: 38.68847 Å^3
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -2.81
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 7