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

• ChemBase编号: 773413
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(nc(nc2c1CCNCC2)CC1CC1)NCC(N1CCOCC1)(C)C
• Canonical SMILES: CC(N1CCOCC1)(CNc1nc(CC2CC2)nc2c1CCNCC2)C
• InChI: InChI=1S/C20H33N5O/c1-20(2,25-9-11-26-12-10-25)14-22-19-16-5-7-21-8-6-17(16)23-18(24-19)13-15-3-4-15/h15,21H,3-14H2,1-2H3,(H,22,23,24)
• InChIKey: FAGKMCULSUBRQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.766754
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8634264
• LogD (pH = 7.4): -0.4068374
• Log P: 1.8239305
• 摩尔折射率: 106.7137 cm^3
• 极化性: 40.463905 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.06
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6