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

• ChemBase编号: 448295
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: c1(c2c(nc(n1)CC)CCN(CC2)C[C@@H]1CC[C@H](N)CC1)N(CC)C
• Canonical SMILES: CCc1nc2CCN(CCc2c(n1)N(CC)C)C[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C20H35N5/c1-4-19-22-18-11-13-25(14-15-6-8-16(21)9-7-15)12-10-17(18)20(23-19)24(3)5-2/h15-16H,4-14,21H2,1-3H3/t15-,16+
• InChIKey: PQXOZXPZHIPMGN-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N,2-diethyl-N-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-diethyl-N-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-diethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4026995
• LogD (pH = 7.4): -1.4812379
• Log P: 3.2597947
• 摩尔折射率: 106.5658 cm^3
• 极化性: 40.509563 Å^3
• 极化表面积: 58.28 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: 2.97
• LOG S: -3.25
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5