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

• ChemBase编号: 695695
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(c2c(nc1NC1CC1)CCNCC2)N[C@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@H](Nc1nc(NC2CC2)nc2c1CCNCC2)Cc1ccccc1
• InChI: InChI=1S/C20H27N5O/c26-13-16(12-14-4-2-1-3-5-14)22-19-17-8-10-21-11-9-18(17)24-20(25-19)23-15-6-7-15/h1-5,15-16,21,26H,6-13H2,(H2,22,23,24,25)/t16-/m1/s1
• InChIKey: MLACMZIUYJCQAU-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[2-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}-3-phenylpropan-1-ol
• IUPAC传统名: (2R)-2-{[2-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}-3-phenylpropan-1-ol
• 别名: (2R)-2-{[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}-3-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.051491
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.5021322
• LogD (pH = 7.4): -0.13561408
• Log P: 2.033621
• 摩尔折射率: 106.6455 cm^3
• 极化性: 39.27674 Å^3
• 极化表面积: 82.1 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: 4
• 质子供体: 4
• Log P: 0.83
• LOG S: -1.48
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 7