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

• ChemBase编号: 765095
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c2c(ncn1)CCNCC2)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)CCC(c1ccccc1)O
• InChI: InChI=1S/C18H24N4O/c1-22(12-9-17(23)14-5-3-2-4-6-14)18-15-7-10-19-11-8-16(15)20-13-21-18/h2-6,13,17,19,23H,7-12H2,1H3
• InChIKey: DAKZQJNNOMKDHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl})amino]-1-phenylpropan-1-ol
• IUPAC传统名: 3-[methyl(5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl)amino]-1-phenylpropan-1-ol
• 别名: 3-[methyl(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.44273
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3589352
• LogD (pH = 7.4): -0.25620133
• Log P: 1.8230567
• 摩尔折射率: 93.6397 cm^3
• 极化性: 35.25758 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 1.24
• LOG S: -1.53
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5