1-(4-{[(2R)-oxolan-2-ylmethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 729709
• 分子式: C16H22N8O2
• 平均质量: 358.39828
• 单一同位素质量: 358.18657198
• SMILES: n1(nnnc1)CC(=O)N1CCc2c(ncnc2CC1)NC[C@@H]1OCCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NC[C@H]1CCCO1)Cn1cnnn1
• InChI: InChI=1S/C16H22N8O2/c25-15(9-24-11-20-21-22-24)23-5-3-13-14(4-6-23)18-10-19-16(13)17-8-12-2-1-7-26-12/h10-12H,1-9H2,(H,17,18,19)/t12-/m1/s1
• InChIKey: NFCULPSXSRZYOE-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2R)-oxolan-2-ylmethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(2R)-oxolan-2-ylmethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: N-[(2R)-tetrahydrofuran-2-ylmethyl]-7-(1H-tetrazol-1-ylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.26584
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.9387671
• LogD (pH = 7.4): -0.88447404
• Log P: -0.8837349
• 摩尔折射率: 108.7605 cm^3
• 极化性: 35.14237 Å^3
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.79
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 5