(4S,6R)-6-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-2-sulfanylidene-1,3-diazinane-4-carboxamide

• ChemBase编号: 531390
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: C1(=S)N[C@H](C(=O)NCC2(CC2)Cn2nccc2)C[C@H](N1)C
• Canonical SMILES: C[C@H]1NC(=S)N[C@@H](C1)C(=O)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C14H21N5OS/c1-10-7-11(18-13(21)17-10)12(20)15-8-14(3-4-14)9-19-6-2-5-16-19/h2,5-6,10-11H,3-4,7-9H2,1H3,(H,15,20)(H2,17,18,21)/t10-,11+/m1/s1
• InChIKey: RNUSBSINJOUQPU-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4S,6R)-6-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-2-sulfanylidene-1,3-diazinane-4-carboxamide
• IUPAC传统名: (4S,6R)-6-methyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-2-sulfanylidene-1,3-diazinane-4-carboxamide
• 别名: (4S*,6R*)-6-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-2-thioxohexahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.007183
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.1824261
• LogD (pH = 7.4): 0.18255885
• Log P: 0.18256064
• 摩尔折射率: 95.6058 cm^3
• 极化性: 32.859653 Å^3
• 极化表面积: 70.98 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: 2
• 质子供体: 3
• Log P: -0.97
• LOG S: -1.92
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 5