4-{4-[(cyclopropylmethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-6-methylpyrimidin-2-amine

• ChemBase编号: 660155
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(C(=O)N2CCc3c(ncnc3CC2)NCC2CC2)nc(nc(c1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1CCc2c(CC1)ncnc2NCC1CC1
• InChI: InChI=1S/C18H23N7O/c1-11-8-15(24-18(19)23-11)17(26)25-6-4-13-14(5-7-25)21-10-22-16(13)20-9-12-2-3-12/h8,10,12H,2-7,9H2,1H3,(H2,19,23,24)(H,20,21,22)
• InChIKey: HKYSNOKOWMQEDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(cyclopropylmethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[(cyclopropylmethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-6-methylpyrimidin-2-amine
• 别名: 7-[(2-amino-6-methylpyrimidin-4-yl)carbonyl]-N-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 16.177637
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6634421
• LogD (pH = 7.4): 0.7211699
• Log P: 0.72195727
• 摩尔折射率: 101.673 cm^3
• 极化性: 36.5291 Å^3
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.8
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 4