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

• ChemBase编号: 660061
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(c2c(nc(n1)CC1CC1)CCN(CC2)C)NCc1nccc(c1)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCc1nccc(c1)C)CC1CC1
• InChI: InChI=1S/C20H27N5/c1-14-5-8-21-16(11-14)13-22-20-17-6-9-25(2)10-7-18(17)23-19(24-20)12-15-3-4-15/h5,8,11,15H,3-4,6-7,9-10,12-13H2,1-2H3,(H,22,23,24)
• InChIKey: BYFZFEGKWXPYRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41380456
• LogD (pH = 7.4): 2.257996
• Log P: 3.1091664
• 摩尔折射率: 102.8325 cm^3
• 极化性: 38.38401 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.67
• LOG S: -1.63
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5