3-{[2-amino-7-(3-methylbenzoyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propan-1-ol

• ChemBase编号: 339631
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(c2c(nc1N)CCN(C(=O)c1cc(ccc1)C)CC2)NCCCO
• Canonical SMILES: OCCCNc1nc(N)nc2c1CCN(CC2)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C19H25N5O2/c1-13-4-2-5-14(12-13)18(26)24-9-6-15-16(7-10-24)22-19(20)23-17(15)21-8-3-11-25/h2,4-5,12,25H,3,6-11H2,1H3,(H3,20,21,22,23)
• InChIKey: YUXHJHHERPVTGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-amino-7-(3-methylbenzoyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propan-1-ol
• IUPAC传统名: 3-{[2-amino-7-(3-methylbenzoyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propan-1-ol
• 别名: 3-{[2-amino-7-(3-methylbenzoyl)-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: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.08185255
• LogD (pH = 7.4): 1.1538997
• Log P: 1.2309489
• 摩尔折射率: 105.0461 cm^3
• 极化性: 37.79517 Å^3
• 极化表面积: 104.37 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: 4
• 质子供体: 3
• Log P: 0.7
• LOG S: -2.39
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5