N-methyl-N-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 707826
• 分子式: C24H31N5OS
• 平均质量: 437.60084
• 单一同位素质量: 437.22493164
• SMILES: c1(c(n2c(n1)scc2)CN(C1c2c(CCC1)cccc2)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CN(C1CCCc3c1cccc3)C)ccs2
• InChI: InChI=1S/C24H31N5OS/c1-26-11-6-12-28(14-13-26)23(30)22-21(29-15-16-31-24(29)25-22)17-27(2)20-10-5-8-18-7-3-4-9-19(18)20/h3-4,7,9,15-16,20H,5-6,8,10-14,17H2,1-2H3
• InChIKey: UQFLNEGBDZAKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-methyl-N-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-methyl-N-({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,2,3,4-tetrahydro-1-naphthalenamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.531915
• LogD (pH = 7.4): 1.8968029
• Log P: 2.9588368
• 摩尔折射率: 138.1423 cm^3
• 极化性: 48.016277 Å^3
• 极化表面积: 44.09 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: 0
• Log P: 2.88
• LOG S: -1.69
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4