N-methyl-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-(propan-2-yl)piperidin-4-amine

• ChemBase编号: 333084
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(N(C(C)C)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1)C(C)C
• InChI: InChI=1S/C21H30N4/c1-14(2)24(4)18-8-10-25(11-9-18)21-22-15(3)19-12-16-6-5-7-17(16)13-20(19)23-21/h12-14,18H,5-11H2,1-4H3
• InChIKey: SPOBTGUUQIROFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-(propan-2-yl)piperidin-4-amine
• IUPAC传统名: N-isopropyl-N-methyl-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidin-4-amine
• 别名: N-isopropyl-N-methyl-1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49923906
• LogD (pH = 7.4): 1.3118666
• Log P: 4.1511374
• 摩尔折射率: 105.2663 cm^3
• 极化性: 41.010242 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.22
• LOG S: -5.53
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2