2-(cyclopropylmethyl)-N-[1-(3-methylpyridin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 413838
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(nc(nc2c1CCNCC2)CC1CC1)NC(c1ncccc1C)C
• Canonical SMILES: CC(c1ncccc1C)Nc1nc(CC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C20H27N5/c1-13-4-3-9-22-19(13)14(2)23-20-16-7-10-21-11-8-17(16)24-18(25-20)12-15-5-6-15/h3-4,9,14-15,21H,5-8,10-12H2,1-2H3,(H,23,24,25)
• InChIKey: UZCCAXFGYHCJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-N-[1-(3-methylpyridin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(cyclopropylmethyl)-N-[1-(3-methylpyridin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(cyclopropylmethyl)-N-[1-(3-methylpyridin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.750637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.118261404
• LogD (pH = 7.4): 1.1012512
• Log P: 3.2257063
• 摩尔折射率: 102.0317 cm^3
• 极化性: 38.38544 Å^3
• 极化表面积: 62.73 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: 2.16
• LOG S: -1.2
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5