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

• ChemBase编号: 521667
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(c2c(nc1N)CCN(C(=O)Cc1ncccc1)CC2)NCCCO
• Canonical SMILES: OCCCNc1nc(N)nc2c1CCN(CC2)C(=O)Cc1ccccn1
• InChI: InChI=1S/C18H24N6O2/c19-18-22-15-6-10-24(16(26)12-13-4-1-2-7-20-13)9-5-14(15)17(23-18)21-8-3-11-25/h1-2,4,7,25H,3,5-6,8-12H2,(H3,19,21,22,23)
• InChIKey: LEVXHSKEFLNWGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-4-[(3-hydroxypropyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-{2-amino-4-[(3-hydroxypropyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(pyridin-2-yl)ethanone
• 别名: 3-{[2-amino-7-(pyridin-2-ylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.867926
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.3104658
• LogD (pH = 7.4): -0.21153405
• Log P: -0.13412914
• 摩尔折射率: 101.5274 cm^3
• 极化性: 37.204113 Å^3
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.25
• LOG S: -1.59
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 6