N-(2-methoxyethyl)-2-methyl-7-{[(1s,4s)-4-aminocyclohexyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 437366
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c12c(nc(nc1CCN(CC2)C[C@@H]1CC[C@H](N)CC1)C)NCCOC
• Canonical SMILES: COCCNc1nc(C)nc2c1CCN(CC2)C[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C19H33N5O/c1-14-22-18-8-11-24(13-15-3-5-16(20)6-4-15)10-7-17(18)19(23-14)21-9-12-25-2/h15-16H,3-13,20H2,1-2H3,(H,21,22,23)/t15-,16+
• InChIKey: RQELYYYQLXVZLC-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-methyl-7-{[(1s,4s)-4-aminocyclohexyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(2-methoxyethyl)-2-methyl-7-{[(1s,4s)-4-aminocyclohexyl]methyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-[(cis-4-aminocyclohexyl)methyl]-N-(2-methoxyethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.393658
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.2129226
• LogD (pH = 7.4): -3.3022618
• Log P: 1.4961835
• 摩尔折射率: 103.999 cm^3
• 极化性: 39.351448 Å^3
• 极化表面积: 76.3 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: 1.47
• LOG S: -1.98
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6