2-[1-(cyclopropylmethyl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 321198
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(N2CC(N(CC3CC3)CC2)CCO)c2c(ncn1)CCNCC2
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H29N5O/c24-10-5-15-12-23(9-8-22(15)11-14-1-2-14)18-16-3-6-19-7-4-17(16)20-13-21-18/h13-15,19,24H,1-12H2
• InChIKey: SWDQQWJJOSGNEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclopropylmethyl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclopropylmethyl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-2-yl]ethanol
• 别名: 2-[1-(cyclopropylmethyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921741
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.0613694
• LogD (pH = 7.4): -2.189064
• Log P: 0.72628045
• 摩尔折射率: 97.0192 cm^3
• 极化性: 36.786026 Å^3
• 极化表面积: 64.52 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: 5
• 质子供体: 2
• Log P: -0.04
• LOG S: -0.57
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5